N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C₂₅H₂₃ClFN₅O₂S — CID 169039469

About N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 169039469) has the molecular formula C₂₅H₂₃ClFN₅O₂S and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• PubChem CID: 169039469
• Molecular Formula: C₂₅H₂₃ClFN₅O₂S
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: N[C@H]1CC[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)C1
• InChI: InChI=1S/C25H23ClFN5O2S/c26-20-3-1-2-4-24(20)35(33,34)32-23-10-6-16(12-21(23)27)15-5-9-22-17(11-15)14-29-25(31-22)30-19-8-7-18(28)13-19/h1-6,9-12,14,18-19,32H,7-8,13,28H2,(H,29,30,31)/t18-,19-/m0/s1
• InChIKey: OHETXZYVQHKYEZ-OALUTQOASA-N
• XLogP: 5.18
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The IUPAC name of N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 169039469) is N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

What is the SMILES notation for N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The canonical SMILES for N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is N[C@H]1CC[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)C1.

What is the InChIKey of N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

The InChIKey is OHETXZYVQHKYEZ-OALUTQOASA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c26-20-3-1-2-4-24(20)35(33,34)32-23-10-6-16(12-21(23)27)15-5-9-22-17(11-15)14-29-25(31-22)30-19-8-7-18(28)13-19/h1-6,9-12,14,18-19,32H,7-8,13,28H2,(H,29,30,31)/t18-,19-/m0/s1.

What are the key properties of N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?

N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 512.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 169039469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169039469 — identifiers, structure, computed properties (public domain)

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