(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C29H30ClFN6O3 — CID 175271131

IUPAC(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3C)nc21
InChIInChI=1S/C29H30ClFN6O3/c1-15(2)23-25(16(3)9-10-32-23)37-27-20(13-21(30)24(33-27)19-7-6-8-22(31)18(19)5)26(34-28(37)38)36-12-11-35(29(39)40)14-17(36)4/h6-10,13,15,17H,11-12,14H2,1-5H3,(H,39,40)/t17-/m0/s1
InChIKeyJUKHMFCHBUJYCA-KRWDZBQOSA-N
MW565.05 g/mol
LogP5.56
Rot. Bonds4

About (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175271131) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175271131
Molecular FormulaC29H30ClFN6O3
Molecular Weight565.05 g/mol
Exact Mass564.21
IUPAC Name(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3C)nc21
InChIInChI=1S/C29H30ClFN6O3/c1-15(2)23-25(16(3)9-10-32-23)37-27-20(13-21(30)24(33-27)19-7-6-8-22(31)18(19)5)26(34-28(37)38)36-12-11-35(29(39)40)14-17(36)4/h6-10,13,15,17H,11-12,14H2,1-5H3,(H,39,40)/t17-/m0/s1
InChIKeyJUKHMFCHBUJYCA-KRWDZBQOSA-N
XLogP5.56
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-4-[(2S)-4-[2-(2,6-dichlorophenoxy)acetyl]-2-methylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167313951
2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
CID 175788582
tert-butyl (3S)-4-[6-chloro-7-(3-fluoro-2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732737
4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271178
6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 174240734
6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 164811488
tert-butyl 4-[6-chloro-7-(2-methoxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271164
6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 168724770
(3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271273
6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724813
(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175307325
4-[1-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175118356

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175271131) is (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3C)nc21.
What is the InChIKey of (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is JUKHMFCHBUJYCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c1-15(2)23-25(16(3)9-10-32-23)37-27-20(13-21(30)24(33-27)19-7-6-8-22(31)18(19)5)26(34-28(37)38)36-12-11-35(29(39)40)14-17(36)4/h6-10,13,15,17H,11-12,14H2,1-5H3,(H,39,40)/t17-/m0/s1.
What are the key properties of (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 565.05 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).