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

C27H28ClFN6O2S — CID 146254474

IUPAC1-[(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
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3ncsc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C27H28ClFN6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-19(28)22(17-8-6-7-9-20(17)29)31-25(18)35(27(37)32-24)26-23(15(2)3)38-14-30-26/h5-9,12,14-16,27,37H,1,10-11,13H2,2-4H3/t16-,27?/m0/s1
InChIKeyWYTQTUCSPMVFDW-CJKOFORZSA-N
MW555.08 g/mol
LogP5.01
Rot. Bonds4

About 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

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 (PubChem CID 146254474) has the molecular formula C27H28ClFN6O2S and a molecular weight of 555.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID146254474
Molecular FormulaC27H28ClFN6O2S
Molecular Weight555.08 g/mol
Exact Mass554.17
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3ncsc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C27H28ClFN6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-19(28)22(17-8-6-7-9-20(17)29)31-25(18)35(27(37)32-24)26-23(15(2)3)38-14-30-26/h5-9,12,14-16,27,37H,1,10-11,13H2,2-4H3/t16-,27?/m0/s1
InChIKeyWYTQTUCSPMVFDW-CJKOFORZSA-N
XLogP5.01
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.08
LogP ≤ 55.01
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-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 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-[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
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
1-[(2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167152657
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-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235174
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 146235000
3-chloro-8-(4-cyclopropyl-6-methylpyrimidin-5-yl)-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-1,6-naphthyridin-7-one
CID 146254682
6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254424
1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146236350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(C2=NC(O)N(c3ncsc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is WYTQTUCSPMVFDW-CJKOFORZSA-N. The full InChI is InChI=1S/C27H28ClFN6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-19(28)22(17-8-6-7-9-20(17)29)31-25(18)35(27(37)32-24)26-23(15(2)3)38-14-30-26/h5-9,12,14-16,27,37H,1,10-11,13H2,2-4H3/t16-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 555.08 g/mol, XLogP of 5.01, 4 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-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 is sourced from PubChem (CID 146254474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).