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

C33H34FN7O2 — CID 146235365

IUPAC6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-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)cccc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34FN7O2/c1-7-27(42)39-13-14-40(21(6)17-39)31-23-15-25(34)29(28-19(4)11-12-26-24(28)16-35-38-26)36-32(23)41(33(43)37-31)30-20(5)9-8-10-22(30)18(2)3/h7-12,15-16,18,21H,1,13-14,17H2,2-6H3,(H,35,38)/t21-/m0/s1
InChIKeyLGOKLWGUVCTQSQ-NRFANRHFSA-N
MW579.68 g/mol
LogP5.43
Rot. Bonds5

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

6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235365) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235365
Molecular FormulaC33H34FN7O2
Molecular Weight579.68 g/mol
Exact Mass579.28
IUPAC Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-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)cccc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34FN7O2/c1-7-27(42)39-13-14-40(21(6)17-39)31-23-15-25(34)29(28-19(4)11-12-26-24(28)16-35-38-26)36-32(23)41(33(43)37-31)30-20(5)9-8-10-22(30)18(2)3/h7-12,15-16,18,21H,1,13-14,17H2,2-6H3,(H,35,38)/t21-/m0/s1
InChIKeyLGOKLWGUVCTQSQ-NRFANRHFSA-N
XLogP5.43
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
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 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235365) is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-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)cccc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is LGOKLWGUVCTQSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-7-27(42)39-13-14-40(21(6)17-39)31-23-15-25(34)29(28-19(4)11-12-26-24(28)16-35-38-26)36-32(23)41(33(43)37-31)30-20(5)9-8-10-22(30)18(2)3/h7-12,15-16,18,21H,1,13-14,17H2,2-6H3,(H,35,38)/t21-/m0/s1.
What are the key properties of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 579.68 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 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).