2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

C103H112Cl4N22O11 — CID 161026638

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)cc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C27H30ClN5O3.C26H28ClN5O3.C25H27ClN6O3.C25H27ClN6O2/c1-16-2-4-17(5-3-16)10-30-26(36)22-12-31-27(33-13-20-9-21(20)24(33)15-35)32-25(22)29-11-18-6-7-19(14-34)23(28)8-18;27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34;26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34;26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h2-8,12,20-21,24,34-35H,9-11,13-15H2,1H3,(H,30,36)(H,29,31,32);1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31);1-7,11,17,19,22,33-34H,8-10,12-14H2,(H,29,35)(H,28,30,31);1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31)
InChIKeyTZBIXBKXCNSQQT-UHFFFAOYSA-N
MW1975.98 g/mol
LogP12.20
Rot. Bonds35

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 161026638) has the molecular formula C103H112Cl4N22O11 and a molecular weight of 1975.98 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID161026638
Molecular FormulaC103H112Cl4N22O11
Molecular Weight1975.98 g/mol
Exact Mass1972.76
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)cc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C27H30ClN5O3.C26H28ClN5O3.C25H27ClN6O3.C25H27ClN6O2/c1-16-2-4-17(5-3-16)10-30-26(36)22-12-31-27(33-13-20-9-21(20)24(33)15-35)32-25(22)29-11-18-6-7-19(14-34)23(28)8-18;27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34;26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34;26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h2-8,12,20-21,24,34-35H,9-11,13-15H2,1H3,(H,30,36)(H,29,31,32);1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31);1-7,11,17,19,22,33-34H,8-10,12-14H2,(H,29,35)(H,28,30,31);1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31)
InChIKeyTZBIXBKXCNSQQT-UHFFFAOYSA-N
XLogP12.20
TPSA447.99 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001975.98
LogP ≤ 512.20
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Analyze 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313582
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;oxolane;phenylmethanamine
CID 157099719
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 157177067
3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;dihydrochloride
CID 157808160
2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
CID 158012714
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 158030764
3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 158133818
2-(4-azaspiro[2.4]heptan-4-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 158168908
[2-amino-5-[4-[3-methyl-2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)butan-2-yl]phenyl]-3-pyridinyl]methanol;5-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]-1H-pyrimidin-2-one;5-[4-[2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[2-[5-(2-methoxypyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]phenyl]pyrimidin-2-amine
CID 158403372
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cyclohexylpyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 158464729
Pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)
CID 158816781
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 161026638) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is Cc1ccc(CNC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)cc1.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is TZBIXBKXCNSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3.C26H28ClN5O3.C25H27ClN6O3.C25H27ClN6O2/c1-16-2-4-17(5-3-16)10-30-26(36)22-12-31-27(33-13-20-9-21(20)24(33)15-35)32-25(22)29-11-18-6-7-19(14-34)23(28)8-18;27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34;26-21-7-15(4-5-16(21)13-33)9-28-23-20(24(35)29-10-18-3-1-2-6-27-18)11-30-25(31-23)32-12-17-8-19(17)22(32)14-34;26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h2-8,12,20-21,24,34-35H,9-11,13-15H2,1H3,(H,30,36)(H,29,31,32);1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31);1-7,11,17,19,22,33-34H,8-10,12-14H2,(H,29,35)(H,28,30,31);1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 1975.98 g/mol, XLogP of 12.20, 35 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 161026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).