2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide

C24H31ClN6O3 — CID 118313552

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H31ClN6O3/c25-21-9-16(1-2-17(21)15-32)11-27-22-20(23(33)26-3-4-30-5-7-34-8-6-30)12-28-24(29-22)31-13-18-10-19(18)14-31/h1-2,9,12,18-19,32H,3-8,10-11,13-15H2,(H,26,33)(H,27,28,29)
InChIKeyJOPADYUHLLMCEY-UHFFFAOYSA-N
MW487.00 g/mol
LogP1.75
Rot. Bonds9

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (PubChem CID 118313552) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
PubChem CID118313552
Molecular FormulaC24H31ClN6O3
Molecular Weight487.00 g/mol
Exact Mass486.21
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H31ClN6O3/c25-21-9-16(1-2-17(21)15-32)11-27-22-20(23(33)26-3-4-30-5-7-34-8-6-30)12-28-24(29-22)31-13-18-10-19(18)14-31/h1-2,9,12,18-19,32H,3-8,10-11,13-15H2,(H,26,33)(H,27,28,29)
InChIKeyJOPADYUHLLMCEY-UHFFFAOYSA-N
XLogP1.75
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)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-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-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-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (CID 118313552) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-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-(2-morpholin-4-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-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is O=C(NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is JOPADYUHLLMCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c25-21-9-16(1-2-17(21)15-32)11-27-22-20(23(33)26-3-4-30-5-7-34-8-6-30)12-28-24(29-22)31-13-18-10-19(18)14-31/h1-2,9,12,18-19,32H,3-8,10-11,13-15H2,(H,26,33)(H,27,28,29).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).