5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C32H40ClN7O3S — CID 154934163

About 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 154934163) has the molecular formula C32H40ClN7O3S and a molecular weight of 638.24 g/mol. Its IUPAC name is 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 154934163
• Molecular Formula: C32H40ClN7O3S
• Molecular Weight: 638.24 g/mol
• Exact Mass: 637.26
• IUPAC Name: 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)
• InChIKey: CJMBUICQFXORMI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.24
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 154934163) is 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21.

What is the InChIKey of 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is CJMBUICQFXORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36).

What are the key properties of 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 638.24 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 154934163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).