N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide

C28H27N5O3 — CID 18450907

About N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide

N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide (PubChem CID 18450907) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide
• PubChem CID: 18450907
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3coc4c(C#CCNC(=O)C(C)C)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C28H27N5O3/c1-17(2)27(34)30-13-5-7-20-15-31-26(29)24-23(16-36-25(20)24)19-9-11-21(12-10-19)32-28(35)33-22-8-4-6-18(3)14-22/h4,6,8-12,14-17H,13H2,1-3H3,(H2,29,31)(H,30,34)(H2,32,33,35)
• InChIKey: BOXQYCNXYCNRJO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 122.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide?

The IUPAC name of N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide (CID 18450907) is N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide is Cc1cccc(NC(=O)Nc2ccc(-c3coc4c(C#CCNC(=O)C(C)C)cnc(N)c34)cc2)c1.

What is the InChIKey of N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide?

The InChIKey is BOXQYCNXYCNRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17(2)27(34)30-13-5-7-20-15-31-26(29)24-23(16-36-25(20)24)19-9-11-21(12-10-19)32-28(35)33-22-8-4-6-18(3)14-22/h4,6,8-12,14-17H,13H2,1-3H3,(H2,29,31)(H,30,34)(H2,32,33,35).

What are the key properties of N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide?

N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide has a molecular weight of 481.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]furo[3,2-c]pyridin-7-yl]prop-2-ynyl]-2-methylpropanamide is sourced from PubChem (CID 18450907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).