6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C27H25ClFN7O3 — CID 146254579

IUPAC6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cn[nH]c3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H25ClFN7O3/c1-3-21(38)34-9-10-35(14(2)13-34)25-16-11-17(28)24(22-18(29)5-4-6-20(22)37)31-26(16)36(27(39)32-25)19-12-30-33-23(19)15-7-8-15/h3-6,11-12,14-15,37H,1,7-10,13H2,2H3,(H,30,33)/t14-/m0/s1
InChIKeySFSUHRRIRADDSH-AWEZNQCLSA-N
MW549.99 g/mol
LogP3.77
Rot. Bonds5

About 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254579) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254579
Molecular FormulaC27H25ClFN7O3
Molecular Weight549.99 g/mol
Exact Mass549.17
IUPAC Name6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cn[nH]c3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H25ClFN7O3/c1-3-21(38)34-9-10-35(14(2)13-34)25-16-11-17(28)24(22-18(29)5-4-6-20(22)37)31-26(16)36(27(39)32-25)19-12-30-33-23(19)15-7-8-15/h3-6,11-12,14-15,37H,1,7-10,13H2,2H3,(H,30,33)/t14-/m0/s1
InChIKeySFSUHRRIRADDSH-AWEZNQCLSA-N
XLogP3.77
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254579) is 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3cn[nH]c3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is SFSUHRRIRADDSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-3-21(38)34-9-10-35(14(2)13-34)25-16-11-17(28)24(22-18(29)5-4-6-20(22)37)31-26(16)36(27(39)32-25)19-12-30-33-23(19)15-7-8-15/h3-6,11-12,14-15,37H,1,7-10,13H2,2H3,(H,30,33)/t14-/m0/s1.
What are the key properties of 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 549.99 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(5-cyclopropyl-1H-pyrazol-4-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).