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

C24H26ClN7O3 — CID 73213601

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C24H26ClN7O3/c1-35-20-4-3-14(7-18(20)25)9-28-22-17(23(34)29-11-21-26-5-2-6-27-21)10-30-24(31-22)32-12-15-8-16(15)19(32)13-33/h2-7,10,15-16,19,33H,8-9,11-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyYRTBOCDNCJABSN-UHFFFAOYSA-N
MW495.97 g/mol
LogP2.29
Rot. Bonds9

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 73213601) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID73213601
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C24H26ClN7O3/c1-35-20-4-3-14(7-18(20)25)9-28-22-17(23(34)29-11-21-26-5-2-6-27-21)10-30-24(31-22)32-12-15-8-16(15)19(32)13-33/h2-7,10,15-16,19,33H,8-9,11-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyYRTBOCDNCJABSN-UHFFFAOYSA-N
XLogP2.29
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 73213601) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CC4CC4C3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is YRTBOCDNCJABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-35-20-4-3-14(7-18(20)25)9-28-22-17(23(34)29-11-21-26-5-2-6-27-21)10-30-24(31-22)32-12-15-8-16(15)19(32)13-33/h2-7,10,15-16,19,33H,8-9,11-13H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 73213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).