N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide

C28H31F3N6O2S — CID 174169616

About N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide

N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide (PubChem CID 174169616) has the molecular formula C28H31F3N6O2S and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
• PubChem CID: 174169616
• Molecular Formula: C28H31F3N6O2S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
• SMILES: N#Cc1ccc(-c2cc(CC(N)CCCNC=O)sc2-c2cc(N)c(N(N)C3CCCOC3)c(F)c2F)cc1F
• InChI: InChI=1S/C28H31F3N6O2S/c29-23-9-16(5-6-17(23)13-32)21-11-20(10-18(33)3-1-7-36-15-38)40-28(21)22-12-24(34)27(26(31)25(22)30)37(35)19-4-2-8-39-14-19/h5-6,9,11-12,15,18-19H,1-4,7-8,10,14,33-35H2,(H,36,38)
• InChIKey: JHMPHRHUGGCEGC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide?

The IUPAC name of N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide (CID 174169616) is N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide.

What is the SMILES notation for N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide?

The canonical SMILES for N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide is N#Cc1ccc(-c2cc(CC(N)CCCNC=O)sc2-c2cc(N)c(N(N)C3CCCOC3)c(F)c2F)cc1F.

What is the InChIKey of N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide?

The InChIKey is JHMPHRHUGGCEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2S/c29-23-9-16(5-6-17(23)13-32)21-11-20(10-18(33)3-1-7-36-15-38)40-28(21)22-12-24(34)27(26(31)25(22)30)37(35)19-4-2-8-39-14-19/h5-6,9,11-12,15,18-19H,1-4,7-8,10,14,33-35H2,(H,36,38).

What are the key properties of N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide?

N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide has a molecular weight of 572.66 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide is sourced from PubChem (CID 174169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).