6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one

C27H23ClFN5O3 — CID 146235095

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H23ClFN5O3/c1-3-22(36)32-12-13-33(16(2)15-32)25-18-14-19(28)24(23-20(29)10-7-11-21(23)35)30-26(18)34(27(37)31-25)17-8-5-4-6-9-17/h3-11,14,16,35H,1,12-13,15H2,2H3/t16-/m0/s1
InChIKeyOVTPNGYEZYJXOZ-INIZCTEOSA-N
MW519.96 g/mol
LogP4.17
Rot. Bonds4

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235095) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one
PubChem CID146235095
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H23ClFN5O3/c1-3-22(36)32-12-13-33(16(2)15-32)25-18-14-19(28)24(23-20(29)10-7-11-21(23)35)30-26(18)34(27(37)31-25)17-8-5-4-6-9-17/h3-11,14,16,35H,1,12-13,15H2,2H3/t16-/m0/s1
InChIKeyOVTPNGYEZYJXOZ-INIZCTEOSA-N
XLogP4.17
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one (CID 146235095) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one?
The InChIKey is OVTPNGYEZYJXOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-3-22(36)32-12-13-33(16(2)15-32)25-18-14-19(28)24(23-20(29)10-7-11-21(23)35)30-26(18)34(27(37)31-25)17-8-5-4-6-9-17/h3-11,14,16,35H,1,12-13,15H2,2H3/t16-/m0/s1.
What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 519.96 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-phenylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).