1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H34ClFN6O3 — CID 146254398

IUPAC1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C31H34ClFN6O3/c1-7-25(40)37-12-13-38(19(5)16-37)29-22-15-23(32)27(21-14-20(42-6)8-9-24(21)33)35-30(22)39(31(41)36-29)28-18(4)10-11-34-26(28)17(2)3/h7-11,14-15,17,19,31,41H,1,12-13,16H2,2-6H3/t19-,31?/m0/s1
InChIKeyJODNRLHTPRTTGZ-LRECHQAASA-N
MW593.10 g/mol
LogP5.27
Rot. Bonds5

About 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146254398) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146254398
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.10 g/mol
Exact Mass592.24
IUPAC Name1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C31H34ClFN6O3/c1-7-25(40)37-12-13-38(19(5)16-37)29-22-15-23(32)27(21-14-20(42-6)8-9-24(21)33)35-30(22)39(31(41)36-29)28-18(4)10-11-34-26(28)17(2)3/h7-11,14-15,17,19,31,41H,1,12-13,16H2,2-6H3/t19-,31?/m0/s1
InChIKeyJODNRLHTPRTTGZ-LRECHQAASA-N
XLogP5.27
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146254398) is 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4F)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JODNRLHTPRTTGZ-LRECHQAASA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-7-25(40)37-12-13-38(19(5)16-37)29-22-15-23(32)27(21-14-20(42-6)8-9-24(21)33)35-30(22)39(31(41)36-29)28-18(4)10-11-34-26(28)17(2)3/h7-11,14-15,17,19,31,41H,1,12-13,16H2,2-6H3/t19-,31?/m0/s1.
What are the key properties of 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 593.10 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146254398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).