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

C26H31Cl2N7O2S — CID 70689787

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

5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 70689787) has the molecular formula C26H31Cl2N7O2S and a molecular weight of 576.55 g/mol. Its IUPAC name is 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 70689787
• Molecular Formula: C26H31Cl2N7O2S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.16
• IUPAC Name: 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(Cl)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
• InChI: InChI=1S/C26H31Cl2N7O2S/c1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(28)25(32-26)31-23-9-6-20(27)16-24(23)38(36,37)35-10-2-3-11-35/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,29,30,31,32)
• InChIKey: ARIVBAVKNANYQT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (CID 70689787) is 5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(Cl)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.

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

The InChIKey is ARIVBAVKNANYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N7O2S/c1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(28)25(32-26)31-23-9-6-20(27)16-24(23)38(36,37)35-10-2-3-11-35/h4-9,16-17H,2-3,10-15,18H2,1H3,(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-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 576.55 g/mol, XLogP of 4.80, 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-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70689787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).