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

C30H28ClF2N5O3 — CID 146235263

IUPAC1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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(-c3c(Cl)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C30H28ClF2N5O3/c1-5-24(40)36-12-13-37(17(4)15-36)28-19-14-22(33)26(25-21(32)10-7-11-23(25)39)34-29(19)38(30(41)35-28)27-18(16(2)3)8-6-9-20(27)31/h5-11,14,16-17,39H,1,12-13,15H2,2-4H3/t17-/m0/s1
InChIKeyPASYHRFQYKOPFX-KRWDZBQOSA-N
MW580.04 g/mol
LogP5.43
Rot. Bonds5

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

1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235263) has the molecular formula C30H28ClF2N5O3 and a molecular weight of 580.04 g/mol. Its IUPAC name is 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 Name1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235263
Molecular FormulaC30H28ClF2N5O3
Molecular Weight580.04 g/mol
Exact Mass579.18
IUPAC Name1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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(-c3c(Cl)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C30H28ClF2N5O3/c1-5-24(40)36-12-13-37(17(4)15-36)28-19-14-22(33)26(25-21(32)10-7-11-23(25)39)34-29(19)38(30(41)35-28)27-18(16(2)3)8-6-9-20(27)31/h5-11,14,16-17,39H,1,12-13,15H2,2-4H3/t17-/m0/s1
InChIKeyPASYHRFQYKOPFX-KRWDZBQOSA-N
XLogP5.43
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 55.43
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 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235263) is 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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(-c3c(Cl)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 PASYHRFQYKOPFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H28ClF2N5O3/c1-5-24(40)36-12-13-37(17(4)15-36)28-19-14-22(33)26(25-21(32)10-7-11-23(25)39)34-29(19)38(30(41)35-28)27-18(16(2)3)8-6-9-20(27)31/h5-11,14,16-17,39H,1,12-13,15H2,2-4H3/t17-/m0/s1.
What are the key properties of 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 580.04 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-propan-2-ylphenyl)-6-fluoro-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 146235263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).