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

C22H28ClN5O2 — CID 70980203

IUPAC(2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)C(C)C)C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN5O2/c1-13(2)15(4)27-12-18-19(9-10-20(25-18)26-21(29)14(3)24-5)28(22(27)30)17-8-6-7-16(23)11-17/h6-11,13-15,24H,12H2,1-5H3,(H,25,26,29)/t14-,15?/m0/s1
InChIKeyWWPGRSUZWJAQMC-MLCCFXAWSA-N
MW429.95 g/mol
LogP4.40
Rot. Bonds6

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

(2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70980203) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70980203
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)C(C)C)C(=O)N2c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN5O2/c1-13(2)15(4)27-12-18-19(9-10-20(25-18)26-21(29)14(3)24-5)28(22(27)30)17-8-6-7-16(23)11-17/h6-11,13-15,24H,12H2,1-5H3,(H,25,26,29)/t14-,15?/m0/s1
InChIKeyWWPGRSUZWJAQMC-MLCCFXAWSA-N
XLogP4.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-4-carboxamide
CID 16024819
8-[Butyl(ethyl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 122193718
8-[Butyl(ethyl)amino]-4-(4-chloro-2-methylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 122193719
N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide
CID 164519567
(2S)-2-(methylamino)-N-(2-oxo-1-phenyl-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)propanamide
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(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
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(2S)-N-[1-(4-chlorophenyl)-3-cyclopentyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
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(2S)-N-[1-(4-chlorophenyl)-2-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
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(2S)-N-[1-(3-chlorophenyl)-2-oxo-3-propan-2-yl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
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CID 70980212

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70980203) is (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)C(C)C)C(=O)N2c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is WWPGRSUZWJAQMC-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-13(2)15(4)27-12-18-19(9-10-20(25-18)26-21(29)14(3)24-5)28(22(27)30)17-8-6-7-16(23)11-17/h6-11,13-15,24H,12H2,1-5H3,(H,25,26,29)/t14-,15?/m0/s1.
What are the key properties of (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 429.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(3-chlorophenyl)-3-(3-methylbutan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70980203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).