[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C31H35N5O2 — CID 146274926

About [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 146274926) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• PubChem CID: 146274926
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC[C@@](C)(O)C5)cc4)c3c2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H35N5O2/c1-21-16-24(8-9-28(21)35-14-12-34(3)13-15-35)25-17-26-27(19-33-29(26)32-18-25)22-4-6-23(7-5-22)30(37)36-11-10-31(2,38)20-36/h4-9,16-19,38H,10-15,20H2,1-3H3,(H,32,33)/t31-/m1/s1
• InChIKey: JFRFXLQGWWCZFP-WJOKGBTCSA-N
• XLogP: 4.55
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The IUPAC name of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 146274926) is [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

What is the SMILES notation for [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The canonical SMILES for [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC[C@@](C)(O)C5)cc4)c3c2)ccc1N1CCN(C)CC1.

What is the InChIKey of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The InChIKey is JFRFXLQGWWCZFP-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21-16-24(8-9-28(21)35-14-12-34(3)13-15-35)25-17-26-27(19-33-29(26)32-18-25)22-4-6-23(7-5-22)30(37)36-11-10-31(2,38)20-36/h4-9,16-19,38H,10-15,20H2,1-3H3,(H,32,33)/t31-/m1/s1.

What are the key properties of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 509.65 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 146274926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).