7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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

C53H64Cl2N14O5S — CID 157480820

IUPAC7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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
SMILESC1CC2(C1)CCNCC2.CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O2.C19H19ClN6O3S.C8H15N/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;1-2-8(3-1)4-6-9-7-5-8/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);9H,1-7H2
InChIKeyBWDFFJRXGYJMPN-UHFFFAOYSA-N
MW1080.16 g/mol
LogP6.96
Rot. Bonds16

About 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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

7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 (PubChem CID 157480820) has the molecular formula C53H64Cl2N14O5S and a molecular weight of 1080.16 g/mol. Its IUPAC name is 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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.

Molecular Properties

Compound Name7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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
PubChem CID157480820
Molecular FormulaC53H64Cl2N14O5S
Molecular Weight1080.16 g/mol
Exact Mass1078.43
IUPAC Name7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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
SMILESC1CC2(C1)CCNCC2.CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O2.C19H19ClN6O3S.C8H15N/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;1-2-8(3-1)4-6-9-7-5-8/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);9H,1-7H2
InChIKeyBWDFFJRXGYJMPN-UHFFFAOYSA-N
XLogP6.96
TPSA258.18 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.16
LogP ≤ 56.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(dimethylamino)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
CID 159672430
2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313645
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
CID 118313601
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
CID 118313616
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 118313666
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 118313623
4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313620
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 157108383
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 159003764

Frequently Asked Questions

What is the IUPAC name of 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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?
The IUPAC name of 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 (CID 157480820) is 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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.
What is the SMILES notation for 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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?
The canonical SMILES for 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 is C1CC2(C1)CCNCC2.CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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?
The InChIKey is BWDFFJRXGYJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2.C19H19ClN6O3S.C8H15N/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;1-2-8(3-1)4-6-9-7-5-8/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);9H,1-7H2.
What are the key properties of 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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?
7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 has a molecular weight of 1080.16 g/mol, XLogP of 6.96, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaspiro[3.5]nonane;2-(7-azaspiro[3.5]nonan-7-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 is sourced from PubChem (CID 157480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).