2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

C26H34ClN5O2 — CID 118313656

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyVZWVWYLTOVURNQ-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.53
Rot. Bonds7

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313656) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313656
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyVZWVWYLTOVURNQ-UHFFFAOYSA-N
XLogP4.53
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 118313656) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)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-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is VZWVWYLTOVURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-17-2-6-20(7-3-17)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-18-4-5-19(15-33)22(27)12-18/h4-5,12,14,17,20,33H,2-3,6-11,13,15-16H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 484.04 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).