5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine

C25H28Cl2IN7O2S — CID 149454669

About 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 149454669) has the molecular formula C25H28Cl2IN7O2S and a molecular weight of 688.42 g/mol. Its IUPAC name is 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 149454669
• Molecular Formula: C25H28Cl2IN7O2S
• Molecular Weight: 688.42 g/mol
• Exact Mass: 687.04
• IUPAC Name: 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
• SMILES: O=S(=O)(c1cc(Cl)ccc1Nc1nc(Nc2ccc(CN3CCN(I)CC3)cc2)ncc1Cl)N1CCCC1
• InChI: InChI=1S/C25H28Cl2IN7O2S/c26-19-5-8-22(23(15-19)38(36,37)35-9-1-2-10-35)31-24-21(27)16-29-25(32-24)30-20-6-3-18(4-7-20)17-33-11-13-34(28)14-12-33/h3-8,15-16H,1-2,9-14,17H2,(H2,29,30,31,32)
• InChIKey: YYHRRAZAQKYKHL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.42
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (CID 149454669) is 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is O=S(=O)(c1cc(Cl)ccc1Nc1nc(Nc2ccc(CN3CCN(I)CC3)cc2)ncc1Cl)N1CCCC1.

What is the InChIKey of 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is YYHRRAZAQKYKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2IN7O2S/c26-19-5-8-22(23(15-19)38(36,37)35-9-1-2-10-35)31-24-21(27)16-29-25(32-24)30-20-6-3-18(4-7-20)17-33-11-13-34(28)14-12-33/h3-8,15-16H,1-2,9-14,17H2,(H2,29,30,31,32).

What are the key properties of 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 688.42 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 149454669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).