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

C29H31Cl2N7O2 — CID 146254353

IUPAC1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-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(c3ccccc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C29H31Cl2N7O2/c1-5-24(39)36-12-13-37(17(4)15-36)27-19-14-21(31)26(25-20(30)10-11-23(32)33-25)34-28(19)38(29(40)35-27)22-9-7-6-8-18(22)16(2)3/h5-11,14,16-17,29,40H,1,12-13,15H2,2-4H3,(H2,32,33)/t17-,29?/m0/s1
InChIKeyFVFZVSOVLBPSNU-PLKGVSPESA-N
MW580.52 g/mol
LogP5.05
Rot. Bonds4

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

1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146254353) has the molecular formula C29H31Cl2N7O2 and a molecular weight of 580.52 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146254353
Molecular FormulaC29H31Cl2N7O2
Molecular Weight580.52 g/mol
Exact Mass579.19
IUPAC Name1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-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(c3ccccc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C29H31Cl2N7O2/c1-5-24(39)36-12-13-37(17(4)15-36)27-19-14-21(31)26(25-20(30)10-11-23(32)33-25)34-28(19)38(29(40)35-27)22-9-7-6-8-18(22)16(2)3/h5-11,14,16-17,29,40H,1,12-13,15H2,2-4H3,(H2,32,33)/t17-,29?/m0/s1
InChIKeyFVFZVSOVLBPSNU-PLKGVSPESA-N
XLogP5.05
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254578
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(5-propan-2-yl-1,3-thiazol-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254474
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146253095
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235049
6-chloro-7-(2-chloro-5-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254341
6-chloro-7-(3-fluoro-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254340
1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146236391
6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 159119244
6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157273731
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069831
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069927

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146254353) is 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-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(c3ccccc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FVFZVSOVLBPSNU-PLKGVSPESA-N. The full InChI is InChI=1S/C29H31Cl2N7O2/c1-5-24(39)36-12-13-37(17(4)15-36)27-19-14-21(31)26(25-20(30)10-11-23(32)33-25)34-28(19)38(29(40)35-27)22-9-7-6-8-18(22)16(2)3/h5-11,14,16-17,29,40H,1,12-13,15H2,2-4H3,(H2,32,33)/t17-,29?/m0/s1.
What are the key properties of 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 580.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146254353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).