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

C44H53Cl2N9O6 — CID 157108383

IUPAC2-(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
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H32ClN5O3.C19H21ClN4O3/c26-21-11-16(1-2-17(21)14-32)12-27-22-20(23(34)29-18-3-5-19(33)6-4-18)13-28-24(30-22)31-10-9-25(15-31)7-8-25;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/h1-2,11,13,18-19,32-33H,3-10,12,14-15H2,(H,29,34)(H,27,28,30);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyAGOJHQMRPAFFDU-UHFFFAOYSA-N
MW874.87 g/mol
LogP6.18
Rot. Bonds13

About 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

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 (PubChem CID 157108383) has the molecular formula C44H53Cl2N9O6 and a molecular weight of 874.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157108383
Molecular FormulaC44H53Cl2N9O6
Molecular Weight874.87 g/mol
Exact Mass873.35
IUPAC Name2-(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
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H32ClN5O3.C19H21ClN4O3/c26-21-11-16(1-2-17(21)14-32)12-27-22-20(23(34)29-18-3-5-19(33)6-4-18)13-28-24(30-22)31-10-9-25(15-31)7-8-25;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/h1-2,11,13,18-19,32-33H,3-10,12,14-15H2,(H,29,34)(H,27,28,30);1-2,7,9,25H,3-6,8,10-11H2,(H,26,27)(H,21,22,23)
InChIKeyAGOJHQMRPAFFDU-UHFFFAOYSA-N
XLogP6.18
TPSA209.19 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.87
LogP ≤ 56.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722630
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
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 118313605
disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite
CID 144722612
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646
ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate
CID 130256095
disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
CID 86272889
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
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
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
CID 118313601
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
CID 157174699

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-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.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]-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?
The InChIKey is AGOJHQMRPAFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3.C19H21ClN4O3/c26-21-11-16(1-2-17(21)14-32)12-27-22-20(23(34)29-18-3-5-19(33)6-4-18)13-28-24(30-22)31-10-9-25(15-31)7-8-25;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/h1-2,11,13,18-19,32-33H,3-10,12,14-15H2,(H,29,34)(H,27,28,30);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]-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?
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 has a molecular weight of 874.87 g/mol, XLogP of 6.18, 13 rotatable bonds, 7 hydrogen bond donors, and 13 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-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157108383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).