2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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

C48H60Cl2N10O7 — CID 158225301

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C29H39ClN6O4.C19H21ClN4O3/c1-28(2,3)40-27(39)35-11-6-21(7-12-35)33-25(38)22-16-32-26(36-13-10-29(18-36)8-9-29)34-24(22)31-15-19-4-5-20(17-37)23(30)14-19;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,14,16,21,37H,6-13,15,17-18H2,1-3H3,(H,33,38)(H,31,32,34);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyGDSMAJFITYMDIA-UHFFFAOYSA-N
MW959.98 g/mol
LogP7.28
Rot. Bonds13

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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 (PubChem CID 158225301) has the molecular formula C48H60Cl2N10O7 and a molecular weight of 959.98 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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
PubChem CID158225301
Molecular FormulaC48H60Cl2N10O7
Molecular Weight959.98 g/mol
Exact Mass958.40
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C29H39ClN6O4.C19H21ClN4O3/c1-28(2,3)40-27(39)35-11-6-21(7-12-35)33-25(38)22-16-32-26(36-13-10-29(18-36)8-9-29)34-24(22)31-15-19-4-5-20(17-37)23(30)14-19;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,14,16,21,37H,6-13,15,17-18H2,1-3H3,(H,33,38)(H,31,32,34);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyGDSMAJFITYMDIA-UHFFFAOYSA-N
XLogP7.28
TPSA218.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.98
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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 with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313549
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 118313553
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide
CID 118313555
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 118313556
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 118313557
[2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118313558
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313562
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313563
2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313566
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide
CID 118313567
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide
CID 118313569

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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 158225301) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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 is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(O)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]pyrimidine-5-carboxylic acid;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?
The InChIKey is GDSMAJFITYMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O4.C19H21ClN4O3/c1-28(2,3)40-27(39)35-11-6-21(7-12-35)33-25(38)22-16-32-26(36-13-10-29(18-36)8-9-29)34-24(22)31-15-19-4-5-20(17-37)23(30)14-19;20-15-7-12(1-2-13(15)10-25)8-21-16-14(17(26)27)9-22-18(23-16)24-6-5-19(11-24)3-4-19/h4-5,14,16,21,37H,6-13,15,17-18H2,1-3H3,(H,33,38)(H,31,32,34);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;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 has a molecular weight of 959.98 g/mol, XLogP of 7.28, 13 rotatable bonds, 6 hydrogen bond donors, and 14 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]pyrimidine-5-carboxylic acid;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 is sourced from PubChem (CID 158225301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).