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

C29H28F2N6O2 — CID 67476257

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476257) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476257
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(C)CCCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C29H28F2N6O2/c1-36(2)14-4-12-33-27-10-13-34-26-9-7-20(15-22(26)27)5-3-11-35-28(38)23-17-32-19-37(29(23)39)18-21-6-8-24(30)25(31)16-21/h6-10,13,15-17,19H,4,11-12,14,18H2,1-2H3,(H,33,34)(H,35,38)
• InChIKey: LOPPJBLJDKSKEB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476257) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCCNc1ccnc2ccc(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-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is LOPPJBLJDKSKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-36(2)14-4-12-33-27-10-13-34-26-9-7-20(15-22(26)27)5-3-11-35-28(38)23-17-32-19-37(29(23)39)18-21-6-8-24(30)25(31)16-21/h6-10,13,15-17,19H,4,11-12,14,18H2,1-2H3,(H,33,34)(H,35,38).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.26, 9 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-[3-(dimethylamino)propylamino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).