2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

C24H30ClN5O3 — CID 73214113

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H30ClN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyNKAVILAJSNUOES-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.24
Rot. Bonds7

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 73214113) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID73214113
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H30ClN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyNKAVILAJSNUOES-UHFFFAOYSA-N
XLogP3.24
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (CID 73214113) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is NKAVILAJSNUOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 73214113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).