N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

C28H21ClFN7O2S — CID 170699329

About N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 170699329) has the molecular formula C28H21ClFN7O2S and a molecular weight of 574.04 g/mol. Its IUPAC name is N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• PubChem CID: 170699329
• Molecular Formula: C28H21ClFN7O2S
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.11
• IUPAC Name: N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• SMILES: Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F
• InChI: InChI=1S/C28H21ClFN7O2S/c29-23-14-32-28(34-19-13-33-36(16-19)15-18-10-11-25(31)24(30)12-18)35-27(23)22-17-37(26-9-5-4-8-21(22)26)40(38,39)20-6-2-1-3-7-20/h1-14,16-17H,15,31H2,(H,32,34,35)
• InChIKey: XEHOYFNNIXLWER-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The IUPAC name of N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 170699329) is N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

What is the SMILES notation for N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The canonical SMILES for N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F.

What is the InChIKey of N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

The InChIKey is XEHOYFNNIXLWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN7O2S/c29-23-14-32-28(34-19-13-33-36(16-19)15-18-10-11-25(31)24(30)12-18)35-27(23)22-17-37(26-9-5-4-8-21(22)26)40(38,39)20-6-2-1-3-7-20/h1-14,16-17H,15,31H2,(H,32,34,35).

What are the key properties of N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?

N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 574.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-amino-3-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 170699329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).