1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one

C33H35N7O2 — CID 178148026

About 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 178148026) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178148026
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)cc5ccc(C6CC6)nc54)cc3)C2)CC1
• InChI: InChI=1S/C33H35N7O2/c1-2-30(41)37-16-18-38(19-17-37)33(42)39-15-13-25(21-39)22-7-10-26(11-8-22)40-29(27-4-3-14-35-31(27)34)20-24-9-12-28(23-5-6-23)36-32(24)40/h2-4,7-12,14,20,23,25H,1,5-6,13,15-19,21H2,(H2,34,35)
• InChIKey: KUPOBVGOASPYIG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 100.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one (CID 178148026) is 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)cc5ccc(C6CC6)nc54)cc3)C2)CC1.

What is the InChIKey of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KUPOBVGOASPYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-2-30(41)37-16-18-38(19-17-37)33(42)39-15-13-25(21-39)22-7-10-26(11-8-22)40-29(27-4-3-14-35-31(27)34)20-24-9-12-28(23-5-6-23)36-32(24)40/h2-4,7-12,14,20,23,25H,1,5-6,13,15-19,21H2,(H2,34,35).

What are the key properties of 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.69 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-6-cyclopropylpyrrolo[2,3-b]pyridin-1-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178148026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).