5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine

C31H40ClN7O2S — CID 162715760

About 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 162715760) has the molecular formula C31H40ClN7O2S and a molecular weight of 610.23 g/mol. Its IUPAC name is 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 162715760
• Molecular Formula: C31H40ClN7O2S
• Molecular Weight: 610.23 g/mol
• Exact Mass: 609.27
• IUPAC Name: 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C3(S(C)(=O)=O)CC3)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H40ClN7O2S/c1-22-20-23(8-9-28(22)39-14-10-24(11-15-39)38-18-16-37(2)17-19-38)34-30-33-21-26(32)29(36-30)35-27-7-5-4-6-25(27)31(12-13-31)42(3,40)41/h4-9,20-21,24H,10-19H2,1-3H3,(H2,33,34,35,36)
• InChIKey: GXELQMZNGAFOPR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.23
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine (CID 162715760) is 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C3(S(C)(=O)=O)CC3)n2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is GXELQMZNGAFOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O2S/c1-22-20-23(8-9-28(22)39-14-10-24(11-15-39)38-18-16-37(2)17-19-38)34-30-33-21-26(32)29(36-30)35-27-7-5-4-6-25(27)31(12-13-31)42(3,40)41/h4-9,20-21,24H,10-19H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine?

5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 610.23 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162715760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).