4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C23H26ClN7O2 — CID 90132712

IUPAC4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O2/c1-15-5-6-16(10-19(15)24)11-27-21-18(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-17(31)14-32/h3,5-8,10,12,17,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t17-/m0/s1
InChIKeyUDSWFPYHUXZRDS-KRWDZBQOSA-N
MW467.96 g/mol
LogP2.73
Rot. Bonds8

About 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 90132712) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID90132712
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O2/c1-15-5-6-16(10-19(15)24)11-27-21-18(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-17(31)14-32/h3,5-8,10,12,17,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t17-/m0/s1
InChIKeyUDSWFPYHUXZRDS-KRWDZBQOSA-N
XLogP2.73
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 90132712) is 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is Cc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is UDSWFPYHUXZRDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-15-5-6-16(10-19(15)24)11-27-21-18(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-17(31)14-32/h3,5-8,10,12,17,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t17-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90132712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).