2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one

C32H40F2N6O — CID 163541773

About 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 163541773) has the molecular formula C32H40F2N6O and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 163541773
• Molecular Formula: C32H40F2N6O
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN(CC)CCCNc1nc(-c2cccc(CNCC(C)C)c2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C32H40F2N6O/c1-6-39(7-2)18-10-17-36-32-37-29(24-12-8-11-23(22(24)5)20-35-19-21(3)4)25-15-16-28(41)40(31(25)38-32)30-26(33)13-9-14-27(30)34/h8-9,11-16,21,35H,6-7,10,17-20H2,1-5H3,(H,36,37,38)
• InChIKey: FBSAUXIVOPRDIM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 163541773) is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCCNc1nc(-c2cccc(CNCC(C)C)c2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

What is the InChIKey of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FBSAUXIVOPRDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O/c1-6-39(7-2)18-10-17-36-32-37-29(24-12-8-11-23(22(24)5)20-35-19-21(3)4)25-15-16-28(41)40(31(25)38-32)30-26(33)13-9-14-27(30)34/h8-9,11-16,21,35H,6-7,10,17-20H2,1-5H3,(H,36,37,38).

What are the key properties of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one?

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 562.71 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[2-methyl-3-[(2-methylpropylamino)methyl]phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 163541773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).