1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C32H36F2N6O2 — CID 138461025

IUPAC1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C(/C(C)=C\C)=C(/N=C)C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H36F2N6O2/c1-9-19(5)29(27(35-8)18(3)4)40-31-23(15-25(34)28(36-31)22-13-11-12-14-24(22)33)30(37-32(40)42)39-17-20(6)38(16-21(39)7)26(41)10-2/h9-15,18,20-21H,2,8,16-17H2,1,3-7H3/b19-9-,29-27+/t20-,21+/m1/s1
InChIKeyOYRCTETWDKSCIZ-ROCJTRMOSA-N
MW574.68 g/mol
LogP5.84
Rot. Bonds7

About 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138461025) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID138461025
Molecular FormulaC32H36F2N6O2
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C(/C(C)=C\C)=C(/N=C)C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H36F2N6O2/c1-9-19(5)29(27(35-8)18(3)4)40-31-23(15-25(34)28(36-31)22-13-11-12-14-24(22)33)30(37-32(40)42)39-17-20(6)38(16-21(39)7)26(41)10-2/h9-15,18,20-21H,2,8,16-17H2,1,3-7H3/b19-9-,29-27+/t20-,21+/m1/s1
InChIKeyOYRCTETWDKSCIZ-ROCJTRMOSA-N
XLogP5.84
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 138461025) is 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C(/C(C)=C\C)=C(/N=C)C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is OYRCTETWDKSCIZ-ROCJTRMOSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-9-19(5)29(27(35-8)18(3)4)40-31-23(15-25(34)28(36-31)22-13-11-12-14-24(22)33)30(37-32(40)42)39-17-20(6)38(16-21(39)7)26(41)10-2/h9-15,18,20-21H,2,8,16-17H2,1,3-7H3/b19-9-,29-27+/t20-,21+/m1/s1.
What are the key properties of 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 574.68 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-3,6-dimethyl-5-(methylideneamino)hepta-2,4-dien-4-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138461025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).