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

C31H35Cl2N7O2S — CID 151381875

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

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine (PubChem CID 151381875) has the molecular formula C31H35Cl2N7O2S and a molecular weight of 640.64 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine
• PubChem CID: 151381875
• Molecular Formula: C31H35Cl2N7O2S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 639.19
• IUPAC Name: 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(S(=O)(=O)C6CC6)c6ccccc56)n4)cc3Cl)CC2)CC1
• InChI: InChI=1S/C31H35Cl2N7O2S/c1-37-14-16-38(17-15-37)22-10-12-39(13-11-22)29-9-6-21(18-26(29)32)35-31-34-19-27(33)30(36-31)25-20-40(43(41,42)23-7-8-23)28-5-3-2-4-24(25)28/h2-6,9,18-20,22-23H,7-8,10-17H2,1H3,(H,34,35,36)
• InChIKey: OSOUTIAUCNAMFE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine (CID 151381875) is 5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-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-cyclopropylsulfonylindol-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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5cn(S(=O)(=O)C6CC6)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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine?

The InChIKey is OSOUTIAUCNAMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N7O2S/c1-37-14-16-38(17-15-37)22-10-12-39(13-11-22)29-9-6-21(18-26(29)32)35-31-34-19-27(33)30(36-31)25-20-40(43(41,42)23-7-8-23)28-5-3-2-4-24(25)28/h2-6,9,18-20,22-23H,7-8,10-17H2,1H3,(H,34,35,36).

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

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine has a molecular weight of 640.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 151381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).