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

C32H33FN8O2 — CID 155348010

IUPAC8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)ncc23)[C@@H](C)C1
InChIInChI=1S/C32H33FN8O2/c1-7-24(42)39-12-13-40(20(6)16-39)31-22-14-35-28(25-18(4)8-9-23-21(25)15-36-38-23)26(33)30(22)41(32(43)37-31)29-19(5)10-11-34-27(29)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3,(H,36,38)/t20-/m0/s1
InChIKeyQOCLBSWHZOQPOH-FQEVSTJZSA-N
MW580.67 g/mol
LogP4.82
Rot. Bonds5

About 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (PubChem CID 155348010) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
PubChem CID155348010
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)ncc23)[C@@H](C)C1
InChIInChI=1S/C32H33FN8O2/c1-7-24(42)39-12-13-40(20(6)16-39)31-22-14-35-28(25-18(4)8-9-23-21(25)15-36-38-23)26(33)30(22)41(32(43)37-31)29-19(5)10-11-34-27(29)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3,(H,36,38)/t20-/m0/s1
InChIKeyQOCLBSWHZOQPOH-FQEVSTJZSA-N
XLogP4.82
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.82
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 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (CID 155348010) is 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)ncc23)[C@@H](C)C1.
What is the InChIKey of 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is QOCLBSWHZOQPOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-7-24(42)39-12-13-40(20(6)16-39)31-22-14-35-28(25-18(4)8-9-23-21(25)15-36-38-23)26(33)30(22)41(32(43)37-31)29-19(5)10-11-34-27(29)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3,(H,36,38)/t20-/m0/s1.
What are the key properties of 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 580.67 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 155348010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).