2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide

C28H22F2N6O2S — CID 121321253

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide (PubChem CID 121321253) has the molecular formula C28H22F2N6O2S and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide
• PubChem CID: 121321253
• Molecular Formula: C28H22F2N6O2S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide
• SMILES: Nc1ncnc2ccc(-c3ccc(Nc4ncc(C5COC5)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
• InChI: InChI=1S/C28H22F2N6O2S/c29-21-3-1-15(7-22(21)30)10-33-28(37)20-9-17(18-12-38-13-18)11-32-27(20)36-25-6-5-24(39-25)16-2-4-23-19(8-16)26(31)35-14-34-23/h1-9,11,14,18H,10,12-13H2,(H,32,36)(H,33,37)(H2,31,34,35)
• InChIKey: JPCBCCPCDQEPLD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 115.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide?

The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide (CID 121321253) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(Nc4ncc(C5COC5)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12.

What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide?

The InChIKey is JPCBCCPCDQEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2S/c29-21-3-1-15(7-22(21)30)10-33-28(37)20-9-17(18-12-38-13-18)11-32-27(20)36-25-6-5-24(39-25)16-2-4-23-19(8-16)26(31)35-14-34-23/h1-9,11,14,18H,10,12-13H2,(H,32,36)(H,33,37)(H2,31,34,35).

What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide?

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).