(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

C21H21ClN6O2S — CID 70980711

IUPAC(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(Cc1cscn1)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-13(23-2)20(29)26-19-8-7-18-17(25-19)10-27(9-15-11-31-12-24-15)21(30)28(18)16-5-3-14(22)4-6-16/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26,29)/t13-/m0/s1
InChIKeyUDJRBEWYQBAVQL-ZDUSSCGKSA-N
MW456.96 g/mol
LogP4.01
Rot. Bonds6

About (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70980711) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70980711
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(Cc1cscn1)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-13(23-2)20(29)26-19-8-7-18-17(25-19)10-27(9-15-11-31-12-24-15)21(30)28(18)16-5-3-14(22)4-6-16/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26,29)/t13-/m0/s1
InChIKeyUDJRBEWYQBAVQL-ZDUSSCGKSA-N
XLogP4.01
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-alkylamide derivative 1
CID 118204326
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-1,3-thiazole-4-carboxamide
CID 118204277
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 118204279
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
CID 118204291
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]propyl]-1,3-thiazole-2-carboxamide
CID 118204292
N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide
CID 118204308
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]but-3-enyl]-1,3-thiazole-2-carboxamide
CID 118204339
N-[(1S)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
CID 118204375
2-(2-(3-(4-chlorophenyl)ureido)thiazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 18567587
2-[2-[(3-chlorophenyl)carbamoylamino]thiazol-4-yl]-N-(2-pyridylmethyl)acetamide
CID 18567617
N-(4-Chlorophenyl)-2-{[3-(pyrrolidin-1-YL)quinoxalin-2-YL]sulfanyl}acetamide
CID 22332644
N-[[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methyl]-N-propyl-1,3-thiazole-2-carboxamide
CID 122184233

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70980711) is (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(Cc1cscn1)C(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is UDJRBEWYQBAVQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-13(23-2)20(29)26-19-8-7-18-17(25-19)10-27(9-15-11-31-12-24-15)21(30)28(18)16-5-3-14(22)4-6-16/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26,29)/t13-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 456.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70980711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).