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

C24H27ClN6O3 — CID 69369908

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIInChI=1S/C24H27ClN6O3/c1-34-21-8-7-16(11-20(21)25)12-27-22-19(23(33)28-13-17-5-2-3-9-26-17)14-29-24(30-22)31-10-4-6-18(31)15-32/h2-3,5,7-9,11,14,18,32H,4,6,10,12-13,15H2,1H3,(H,28,33)(H,27,29,30)/t18-/m0/s1
InChIKeyBGQRCENSNLFTCS-SFHVURJKSA-N
MW482.97 g/mol
LogP3.04
Rot. Bonds9

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 69369908) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID69369908
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIInChI=1S/C24H27ClN6O3/c1-34-21-8-7-16(11-20(21)25)12-27-22-19(23(33)28-13-17-5-2-3-9-26-17)14-29-24(30-22)31-10-4-6-18(31)15-32/h2-3,5,7-9,11,14,18,32H,4,6,10,12-13,15H2,1H3,(H,28,33)(H,27,29,30)/t18-/m0/s1
InChIKeyBGQRCENSNLFTCS-SFHVURJKSA-N
XLogP3.04
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.04
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-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 69369908) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is BGQRCENSNLFTCS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-34-21-8-7-16(11-20(21)25)12-27-22-19(23(33)28-13-17-5-2-3-9-26-17)14-29-24(30-22)31-10-4-6-18(31)15-32/h2-3,5,7-9,11,14,18,32H,4,6,10,12-13,15H2,1H3,(H,28,33)(H,27,29,30)/t18-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 69369908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).