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

C30H30ClFN6O3 — CID 146235905

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3CC(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H30ClFN6O3/c1-5-24(40)36-12-13-37(18(4)16-36)28-20-15-21(31)26(25-22(32)9-6-10-23(25)39)34-29(20)38(30(41)35-28)27-19(14-17(2)3)8-7-11-33-27/h5-11,15,17-18,39H,1,12-14,16H2,2-4H3/t18-/m0/s1
InChIKeyPNTZNESLCMOPJR-SFHVURJKSA-N
MW577.06 g/mol
LogP4.76
Rot. Bonds6

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235905) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235905
Molecular FormulaC30H30ClFN6O3
Molecular Weight577.06 g/mol
Exact Mass576.21
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3CC(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H30ClFN6O3/c1-5-24(40)36-12-13-37(18(4)16-36)28-20-15-21(31)26(25-22(32)9-6-10-23(25)39)34-29(20)38(30(41)35-28)27-19(14-17(2)3)8-7-11-33-27/h5-11,15,17-18,39H,1,12-14,16H2,2-4H3/t18-/m0/s1
InChIKeyPNTZNESLCMOPJR-SFHVURJKSA-N
XLogP4.76
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (CID 146235905) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3CC(C)C)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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PNTZNESLCMOPJR-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-5-24(40)36-12-13-37(18(4)16-36)28-20-15-21(31)26(25-22(32)9-6-10-23(25)39)34-29(20)38(30(41)35-28)27-19(14-17(2)3)8-7-11-33-27/h5-11,15,17-18,39H,1,12-14,16H2,2-4H3/t18-/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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).