4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C31H36N8O — CID 166072363

About 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072363) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 166072363
• Molecular Formula: C31H36N8O
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.30
• IUPAC Name: 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
• InChI: InChI=1S/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35)
• InChIKey: JJPIJLAFOWEBHZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072363) is 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1.

What is the InChIKey of 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is JJPIJLAFOWEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 536.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).