N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide

C32H38N6O — CID 146274455

About N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide

N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 146274455) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

• Compound Name: N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide
• PubChem CID: 146274455
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(NC(=O)CCCN6CCCC6)cc5)c4c3)cc2)CC1
• InChI: InChI=1S/C32H38N6O/c1-36-17-19-38(20-18-36)28-12-8-24(9-13-28)26-21-29-30(23-34-32(29)33-22-26)25-6-10-27(11-7-25)35-31(39)5-4-16-37-14-2-3-15-37/h6-13,21-23H,2-5,14-20H2,1H3,(H,33,34)(H,35,39)
• InChIKey: LNSGCAQQTBWZJV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide?

The IUPAC name of N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide (CID 146274455) is N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide.

What is the SMILES notation for N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide?

The canonical SMILES for N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(NC(=O)CCCN6CCCC6)cc5)c4c3)cc2)CC1.

What is the InChIKey of N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide?

The InChIKey is LNSGCAQQTBWZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-36-17-19-38(20-18-36)28-12-8-24(9-13-28)26-21-29-30(23-34-32(29)33-22-26)25-6-10-27(11-7-25)35-31(39)5-4-16-37-14-2-3-15-37/h6-13,21-23H,2-5,14-20H2,1H3,(H,33,34)(H,35,39).

What are the key properties of N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide?

N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 522.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 146274455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).