1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C28H26F2N6O2 — CID 67476264

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476264) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476264
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(C)CCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C28H26F2N6O2/c1-35(2)13-12-33-26-9-11-32-25-8-6-19(14-21(25)26)4-3-10-34-27(37)22-16-31-18-36(28(22)38)17-20-5-7-23(29)24(30)15-20/h5-9,11,14-16,18H,10,12-13,17H2,1-2H3,(H,32,33)(H,34,37)
• InChIKey: VCPFDOARXOZLMC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476264) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is VCPFDOARXOZLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-35(2)13-12-33-26-9-11-32-25-8-6-19(14-21(25)26)4-3-10-34-27(37)22-16-31-18-36(28(22)38)17-20-5-7-23(29)24(30)15-20/h5-9,11,14-16,18H,10,12-13,17H2,1-2H3,(H,32,33)(H,34,37).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).