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

C26H34ClN5O3 — CID 118313660

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C26H34ClN5O3/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31)
InChIKeyLUAXSEAQJBAWQW-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.36
Rot. Bonds8

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

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313660) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313660
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C26H34ClN5O3/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31)
InChIKeyLUAXSEAQJBAWQW-UHFFFAOYSA-N
XLogP3.36
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 118313660) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is LUAXSEAQJBAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).