7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C32H33F2N9O2 — CID 156552163

IUPAC7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-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)nc4c(ncn4C)c3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H33F2N9O2/c1-7-23(44)41-11-12-42(17(4)14-41)29-19-13-21(34)26(25-20(33)9-8-10-22(25)35)38-30(19)43(32(45)39-29)28-18(5)37-31-27(24(28)16(2)3)36-15-40(31)6/h7-10,13,15-17H,1,11-12,14,35H2,2-6H3/t17-/m0/s1
InChIKeyGKNOCDMCEMGLPM-KRWDZBQOSA-N
MW613.67 g/mol
LogP4.24
Rot. Bonds5

About 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156552163) has the molecular formula C32H33F2N9O2 and a molecular weight of 613.67 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID156552163
Molecular FormulaC32H33F2N9O2
Molecular Weight613.67 g/mol
Exact Mass613.27
IUPAC Name7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-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)nc4c(ncn4C)c3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H33F2N9O2/c1-7-23(44)41-11-12-42(17(4)14-41)29-19-13-21(34)26(25-20(33)9-8-10-22(25)35)38-30(19)43(32(45)39-29)28-18(5)37-31-27(24(28)16(2)3)36-15-40(31)6/h7-10,13,15-17H,1,11-12,14,35H2,2-6H3/t17-/m0/s1
InChIKeyGKNOCDMCEMGLPM-KRWDZBQOSA-N
XLogP4.24
TPSA128.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156552163) is 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-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-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-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)nc4c(ncn4C)c3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is GKNOCDMCEMGLPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H33F2N9O2/c1-7-23(44)41-11-12-42(17(4)14-41)29-19-13-21(34)26(25-20(33)9-8-10-22(25)35)38-30(19)43(32(45)39-29)28-18(5)37-31-27(24(28)16(2)3)36-15-40(31)6/h7-10,13,15-17H,1,11-12,14,35H2,2-6H3/t17-/m0/s1.
What are the key properties of 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 613.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-6-fluorophenyl)-1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156552163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).