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

C29H25F2N5O3 — CID 67476245

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476245) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476245
• Molecular Formula: C29H25F2N5O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
• InChI: InChI=1S/C29H25F2N5O3/c1-35-12-9-21(17-35)39-27-8-11-33-26-7-5-19(13-22(26)27)3-2-10-34-28(37)23-15-32-18-36(29(23)38)16-20-4-6-24(30)25(31)14-20/h4-8,11,13-15,18,21H,9-10,12,16-17H2,1H3,(H,34,37)
• InChIKey: XTTCXGIDKKGNDW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476245) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1.

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

The InChIKey is XTTCXGIDKKGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-35-12-9-21(17-35)39-27-8-11-33-26-7-5-19(13-22(26)27)3-2-10-34-28(37)23-15-32-18-36(29(23)38)16-20-4-6-24(30)25(31)14-20/h4-8,11,13-15,18,21H,9-10,12,16-17H2,1H3,(H,34,37).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 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-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).