2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine

C25H24ClN5O2S — CID 118025293

About 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine

2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine (PubChem CID 118025293) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
• PubChem CID: 118025293
• Molecular Formula: C25H24ClN5O2S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
• SMILES: NC1CC2(C1)CC(Nc1ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n1)C2
• InChI: InChI=1S/C25H24ClN5O2S/c26-21-14-28-24(29-17-12-25(13-17)10-16(27)11-25)30-23(21)20-15-31(22-9-5-4-8-19(20)22)34(32,33)18-6-2-1-3-7-18/h1-9,14-17H,10-13,27H2,(H,28,29,30)
• InChIKey: WJPSSNOITXSSQK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine?

The IUPAC name of 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine (CID 118025293) is 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine.

What is the SMILES notation for 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine?

The canonical SMILES for 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine is NC1CC2(C1)CC(Nc1ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n1)C2.

What is the InChIKey of 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine?

The InChIKey is WJPSSNOITXSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c26-21-14-28-24(29-17-12-25(13-17)10-16(27)11-25)30-23(21)20-15-31(22-9-5-4-8-19(20)22)34(32,33)18-6-2-1-3-7-18/h1-9,14-17H,10-13,27H2,(H,28,29,30).

What are the key properties of 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine?

2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine has a molecular weight of 494.02 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine is sourced from PubChem (CID 118025293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).