3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide

C32H38F2N6O2 — CID 59212752

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide (PubChem CID 59212752) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide
• PubChem CID: 59212752
• Molecular Formula: C32H38F2N6O2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide
• SMILES: CCN(CC)CCCNc1nc(-c2cc(C(=O)N(CC)CC)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C32H38F2N6O2/c1-6-38(7-2)19-11-18-35-32-36-28(24-20-22(15-14-21(24)5)31(42)39(8-3)9-4)23-16-17-27(41)40(30(23)37-32)29-25(33)12-10-13-26(29)34/h10,12-17,20H,6-9,11,18-19H2,1-5H3,(H,35,36,37)
• InChIKey: IELULUNZNJEYEE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
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 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide?

The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide (CID 59212752) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide.

What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide?

The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide is CCN(CC)CCCNc1nc(-c2cc(C(=O)N(CC)CC)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide?

The InChIKey is IELULUNZNJEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O2/c1-6-38(7-2)19-11-18-35-32-36-28(24-20-22(15-14-21(24)5)31(42)39(8-3)9-4)23-16-17-27(41)40(30(23)37-32)29-25(33)12-10-13-26(29)34/h10,12-17,20H,6-9,11,18-19H2,1-5H3,(H,35,36,37).

What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide?

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide has a molecular weight of 576.69 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide is sourced from PubChem (CID 59212752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).