7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H31F3N6O3 — CID 146254492

IUPAC7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(C)ccnc3C(C)C)c3nc(-c4cc(OC)c(F)cc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31F3N6O3/c1-7-25(41)38-10-11-39(18(5)15-38)29-20-12-23(34)27(19-13-24(43-6)22(33)14-21(19)32)36-30(20)40(31(42)37-29)28-17(4)8-9-35-26(28)16(2)3/h7-9,12-14,16,18H,1,10-11,15H2,2-6H3/t18-/m0/s1
InChIKeyRJQHQSRUFKVCOA-SFHVURJKSA-N
MW592.62 g/mol
LogP4.92
Rot. Bonds6

About 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254492) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254492
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(C)ccnc3C(C)C)c3nc(-c4cc(OC)c(F)cc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31F3N6O3/c1-7-25(41)38-10-11-39(18(5)15-38)29-20-12-23(34)27(19-13-24(43-6)22(33)14-21(19)32)36-30(20)40(31(42)37-29)28-17(4)8-9-35-26(28)16(2)3/h7-9,12-14,16,18H,1,10-11,15H2,2-6H3/t18-/m0/s1
InChIKeyRJQHQSRUFKVCOA-SFHVURJKSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254492) is 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(C)ccnc3C(C)C)c3nc(-c4cc(OC)c(F)cc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RJQHQSRUFKVCOA-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-7-25(41)38-10-11-39(18(5)15-38)29-20-12-23(34)27(19-13-24(43-6)22(33)14-21(19)32)36-30(20)40(31(42)37-29)28-17(4)8-9-35-26(28)16(2)3/h7-9,12-14,16,18H,1,10-11,15H2,2-6H3/t18-/m0/s1.
What are the key properties of 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).