2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

C98H125Cl4N23O9 — CID 159850002

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NCC1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCCN1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(N[C@H]1CCCCNC1=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O2.C25H32ClN5O2.C24H29ClN6O3.C24H31ClN6O2/c26-22-10-17(4-5-18(22)16-33)12-28-23-21(24(34)27-6-9-31-7-2-1-3-8-31)13-29-25(30-23)32-14-19-11-20(19)15-32;26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;25-19-7-14(4-5-15(19)13-32)9-27-21-18(22(33)29-20-3-1-2-6-26-23(20)34)10-28-24(30-21)31-11-16-8-17(16)12-31;1-30-6-4-19(5-7-30)28-23(33)20-11-27-24(31-12-17-9-18(17)13-31)29-22(20)26-10-15-2-3-16(14-32)21(25)8-15/h4-5,10,13,19-20,33H,1-3,6-9,11-12,14-16H2,(H,27,34)(H,28,29,30);6-8,12,16,19-20,32H,1-5,9-11,13-15H2,(H,28,33)(H,27,29,30);4-5,7,10,16-17,20,32H,1-3,6,8-9,11-13H2,(H,26,34)(H,29,33)(H,27,28,30);2-3,8,11,17-19,32H,4-7,9-10,12-14H2,1H3,(H,28,33)(H,26,27,29)/t;;16?,17?,20-;/m..0./s1
InChIKeyNPUQJPXVIXLZLH-WAMPWQBTSA-N
MW1911.04 g/mol
LogP11.51
Rot. Bonds31

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 159850002) has the molecular formula C98H125Cl4N23O9 and a molecular weight of 1911.04 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID159850002
Molecular FormulaC98H125Cl4N23O9
Molecular Weight1911.04 g/mol
Exact Mass1907.88
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NCC1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCCN1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(N[C@H]1CCCCNC1=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O2.C25H32ClN5O2.C24H29ClN6O3.C24H31ClN6O2/c26-22-10-17(4-5-18(22)16-33)12-28-23-21(24(34)27-6-9-31-7-2-1-3-8-31)13-29-25(30-23)32-14-19-11-20(19)15-32;26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;25-19-7-14(4-5-15(19)13-32)9-27-21-18(22(33)29-20-3-1-2-6-26-23(20)34)10-28-24(30-21)31-11-16-8-17(16)12-31;1-30-6-4-19(5-7-30)28-23(33)20-11-27-24(31-12-17-9-18(17)13-31)29-22(20)26-10-15-2-3-16(14-32)21(25)8-15/h4-5,10,13,19-20,33H,1-3,6-9,11-12,14-16H2,(H,27,34)(H,28,29,30);6-8,12,16,19-20,32H,1-5,9-11,13-15H2,(H,28,33)(H,27,29,30);4-5,7,10,16-17,20,32H,1-3,6,8-9,11-13H2,(H,26,34)(H,29,33)(H,27,28,30);2-3,8,11,17-19,32H,4-7,9-10,12-14H2,1H3,(H,28,33)(H,26,27,29)/t;;16?,17?,20-;/m..0./s1
InChIKeyNPUQJPXVIXLZLH-WAMPWQBTSA-N
XLogP11.51
TPSA397.10 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001911.04
LogP ≤ 511.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 157076765
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
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide;tert-butyl 4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 157367537
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-(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
2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 158593756
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-[2-[3-chloro-4-(hydroxymethyl)phenyl]ethoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 158847029
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-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (CID 159850002) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NCC1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(NCCN1CCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(N[C@H]1CCCCNC1=O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is NPUQJPXVIXLZLH-WAMPWQBTSA-N. The full InChI is InChI=1S/C25H33ClN6O2.C25H32ClN5O2.C24H29ClN6O3.C24H31ClN6O2/c26-22-10-17(4-5-18(22)16-33)12-28-23-21(24(34)27-6-9-31-7-2-1-3-8-31)13-29-25(30-23)32-14-19-11-20(19)15-32;26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;25-19-7-14(4-5-15(19)13-32)9-27-21-18(22(33)29-20-3-1-2-6-26-23(20)34)10-28-24(30-21)31-11-16-8-17(16)12-31;1-30-6-4-19(5-7-30)28-23(33)20-11-27-24(31-12-17-9-18(17)13-31)29-22(20)26-10-15-2-3-16(14-32)21(25)8-15/h4-5,10,13,19-20,33H,1-3,6-9,11-12,14-16H2,(H,27,34)(H,28,29,30);6-8,12,16,19-20,32H,1-5,9-11,13-15H2,(H,28,33)(H,27,29,30);4-5,7,10,16-17,20,32H,1-3,6,8-9,11-13H2,(H,26,34)(H,29,33)(H,27,28,30);2-3,8,11,17-19,32H,4-7,9-10,12-14H2,1H3,(H,28,33)(H,26,27,29)/t;;16?,17?,20-;/m..0./s1.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 1911.04 g/mol, XLogP of 11.51, 31 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 159850002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).