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

C34H41Cl2N7OS — CID 154934172

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

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine (PubChem CID 154934172) has the molecular formula C34H41Cl2N7OS and a molecular weight of 666.72 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine
• PubChem CID: 154934172
• Molecular Formula: C34H41Cl2N7OS
• Molecular Weight: 666.72 g/mol
• Exact Mass: 665.25
• IUPAC Name: 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(S(=O)C6CCCCC6)c6ccccc56)n4)cc3Cl)CC2)CC1
• InChI: InChI=1S/C34H41Cl2N7OS/c1-40-17-19-41(20-18-40)25-13-15-42(16-14-25)32-12-11-24(21-29(32)35)38-34-37-22-30(36)33(39-34)28-23-43(31-10-6-5-9-27(28)31)45(44)26-7-3-2-4-8-26/h5-6,9-12,21-23,25-26H,2-4,7-8,13-20H2,1H3,(H,37,38,39)
• InChIKey: RXZJQUFWDJRKFW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine?

The IUPAC name of 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine (CID 154934172) is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine.

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

The canonical SMILES for 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(S(=O)C6CCCCC6)c6ccccc56)n4)cc3Cl)CC2)CC1.

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

The InChIKey is RXZJQUFWDJRKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N7OS/c1-40-17-19-41(20-18-40)25-13-15-42(16-14-25)32-12-11-24(21-29(32)35)38-34-37-22-30(36)33(39-34)28-23-43(31-10-6-5-9-27(28)31)45(44)26-7-3-2-4-8-26/h5-6,9-12,21-23,25-26H,2-4,7-8,13-20H2,1H3,(H,37,38,39).

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

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine has a molecular weight of 666.72 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 154934172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).