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

C33H34FN7O2 — CID 146235366

IUPAC6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34FN7O2/c1-6-9-22-11-8-10-20(4)30(22)41-32-23(31(37-33(41)43)40-15-14-39(18-21(40)5)27(42)7-2)16-25(34)29(36-32)28-19(3)12-13-26-24(28)17-35-38-26/h7-8,10-13,16-17,21H,2,6,9,14-15,18H2,1,3-5H3,(H,35,38)/t21-/m0/s1
InChIKeyJTIAOFWYWUTQFJ-NRFANRHFSA-N
MW579.68 g/mol
LogP5.26
Rot. Bonds6

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

6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235366) 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)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235366
Molecular FormulaC33H34FN7O2
Molecular Weight579.68 g/mol
Exact Mass579.28
IUPAC Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C33H34FN7O2/c1-6-9-22-11-8-10-20(4)30(22)41-32-23(31(37-33(41)43)40-15-14-39(18-21(40)5)27(42)7-2)16-25(34)29(36-32)28-19(3)12-13-26-24(28)17-35-38-26/h7-8,10-13,16-17,21H,2,6,9,14-15,18H2,1,3-5H3,(H,35,38)/t21-/m0/s1
InChIKeyJTIAOFWYWUTQFJ-NRFANRHFSA-N
XLogP5.26
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.26
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)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235366) is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)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)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JTIAOFWYWUTQFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-6-9-22-11-8-10-20(4)30(22)41-32-23(31(37-33(41)43)40-15-14-39(18-21(40)5)27(42)7-2)16-25(34)29(36-32)28-19(3)12-13-26-24(28)17-35-38-26/h7-8,10-13,16-17,21H,2,6,9,14-15,18H2,1,3-5H3,(H,35,38)/t21-/m0/s1.
What are the key properties of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 579.68 g/mol, XLogP of 5.26, 6 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)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).