N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

C29H27ClN6O2S — CID 118025282

About N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 118025282) has the molecular formula C29H27ClN6O2S and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• PubChem CID: 118025282
• Molecular Formula: C29H27ClN6O2S
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
• SMILES: Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C29H27ClN6O2S/c30-26-16-32-29(33-22-14-15-35(18-22)17-20-10-12-21(31)13-11-20)34-28(26)25-19-36(27-9-5-4-8-24(25)27)39(37,38)23-6-2-1-3-7-23/h1-13,16,19,22H,14-15,17-18,31H2,(H,32,33,34)
• InChIKey: PWTMYEKSCRJTON-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 118025282) is N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

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

The canonical SMILES for N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.

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

The InChIKey is PWTMYEKSCRJTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2S/c30-26-16-32-29(33-22-14-15-35(18-22)17-20-10-12-21(31)13-11-20)34-28(26)25-19-36(27-9-5-4-8-24(25)27)39(37,38)23-6-2-1-3-7-23/h1-13,16,19,22H,14-15,17-18,31H2,(H,32,33,34).

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

N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 559.10 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 118025282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).