2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide

C28H29F2N7O — CID 143302972

About 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide

2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide (PubChem CID 143302972) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide.

Molecular Properties

• Compound Name: 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide
• PubChem CID: 143302972
• Molecular Formula: C28H29F2N7O
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide
• SMILES: C=C(NCC)c1ccc(C)c(-c2nc(NC/C(=N/C)NC)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1
• InChI: InChI=1S/C28H29F2N7O/c1-6-33-17(3)18-11-10-16(2)20(14-18)25-19-12-13-24(38)37(26-21(29)8-7-9-22(26)30)27(19)36-28(35-25)34-15-23(31-4)32-5/h7-14,33H,3,6,15H2,1-2,4-5H3,(H,31,32)(H,34,35,36)
• InChIKey: RVOMHJHEJSZKRR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide?

The IUPAC name of 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide (CID 143302972) is 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide.

What is the SMILES notation for 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide?

The canonical SMILES for 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide is C=C(NCC)c1ccc(C)c(-c2nc(NC/C(=N/C)NC)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.

What is the InChIKey of 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide?

The InChIKey is RVOMHJHEJSZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-6-33-17(3)18-11-10-16(2)20(14-18)25-19-12-13-24(38)37(26-21(29)8-7-9-22(26)30)27(19)36-28(35-25)34-15-23(31-4)32-5/h7-14,33H,3,6,15H2,1-2,4-5H3,(H,31,32)(H,34,35,36).

What are the key properties of 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide?

2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide has a molecular weight of 517.58 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(2,6-difluorophenyl)-4-[5-[1-(ethylamino)ethenyl]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N,N'-dimethylethanimidamide is sourced from PubChem (CID 143302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).