8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one

C31H41F2IN6O — CID 163418151

About 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one

8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 163418151) has the molecular formula C31H41F2IN6O and a molecular weight of 678.61 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 163418151
• Molecular Formula: C31H41F2IN6O
• Molecular Weight: 678.61 g/mol
• Exact Mass: 678.24
• IUPAC Name: 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(NC(C)C)/C(C)=C/C(=C(\C)CI)c1nc(N(C)CCN(C)C)nc2c1ccc(=O)n2C1=C(F)CC(C)C=C1F
• InChI: InChI=1S/C31H41F2IN6O/c1-18(2)35-22(6)20(4)16-24(21(5)17-34)28-23-10-11-27(41)40(29-25(32)14-19(3)15-26(29)33)30(23)37-31(36-28)39(9)13-12-38(7)8/h10-11,14,16,18-19,35H,6,12-13,15,17H2,1-5,7-9H3/b20-16+,24-21-
• InChIKey: AGERJTODMYEBAN-YQZZWAEBSA-N
• XLogP: 6.49
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 163418151) is 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one is C=C(NC(C)C)/C(C)=C/C(=C(\C)CI)c1nc(N(C)CCN(C)C)nc2c1ccc(=O)n2C1=C(F)CC(C)C=C1F.

What is the InChIKey of 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AGERJTODMYEBAN-YQZZWAEBSA-N. The full InChI is InChI=1S/C31H41F2IN6O/c1-18(2)35-22(6)20(4)16-24(21(5)17-34)28-23-10-11-27(41)40(29-25(32)14-19(3)15-26(29)33)30(23)37-31(36-28)39(9)13-12-38(7)8/h10-11,14,16,18-19,35H,6,12-13,15,17H2,1-5,7-9H3/b20-16+,24-21-.

What are the key properties of 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one?

8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 678.61 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-[2-(dimethylamino)ethyl-methylamino]-4-[(2Z,4E)-1-iodo-2,5-dimethyl-6-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 163418151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).