2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide

C29H24F2N6OS — CID 67085869

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide (PubChem CID 67085869) has the molecular formula C29H24F2N6OS and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide
• PubChem CID: 67085869
• Molecular Formula: C29H24F2N6OS
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide
• SMILES: C=C(C)c1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C29H24F2N6OS/c1-16(2)19-11-22(29(38)35-12-17-3-6-23(30)24(31)9-17)28(33-13-19)34-14-20-5-8-26(39-20)18-4-7-25-21(10-18)27(32)37-15-36-25/h3-11,13,15H,1,12,14H2,2H3,(H,33,34)(H,35,38)(H2,32,36,37)
• InChIKey: PNBNYSOHGWYILL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide?

The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide (CID 67085869) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide?

The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide is C=C(C)c1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1.

What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide?

The InChIKey is PNBNYSOHGWYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6OS/c1-16(2)19-11-22(29(38)35-12-17-3-6-23(30)24(31)9-17)28(33-13-19)34-14-20-5-8-26(39-20)18-4-7-25-21(10-18)27(32)37-15-36-25/h3-11,13,15H,1,12,14H2,2H3,(H,33,34)(H,35,38)(H2,32,36,37).

What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide?

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-prop-1-en-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 67085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).