1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde

C32H38N8O2 — CID 178147953

About 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde

1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde (PubChem CID 178147953) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde.

Molecular Properties

• Compound Name: 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde
• PubChem CID: 178147953
• Molecular Formula: C32H38N8O2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.31
• IUPAC Name: 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde
• SMILES: C=CC(=O)N1CCNCC[C@@H](c2ccc(-n3c(-c4cccnc4N)nc4ccc(C5CC5)nc43)cc2)CNCC1.C=O
• InChI: InChI=1S/C31H36N8O.CH2O/c1-2-28(40)38-18-16-33-15-13-23(20-34-17-19-38)21-7-9-24(10-8-21)39-30(25-4-3-14-35-29(25)32)37-27-12-11-26(22-5-6-22)36-31(27)39;1-2/h2-4,7-12,14,22-23,33-34H,1,5-6,13,15-20H2,(H2,32,35);1H2/t23-;/m1./s1
• InChIKey: SKLLQRAYJPOZQC-GNAFDRTKSA-N
• XLogP: 3.44
• TPSA: 131.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde?

The IUPAC name of 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde (CID 178147953) is 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde.

What is the SMILES notation for 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde?

The canonical SMILES for 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde is C=CC(=O)N1CCNCC[C@@H](c2ccc(-n3c(-c4cccnc4N)nc4ccc(C5CC5)nc43)cc2)CNCC1.C=O.

What is the InChIKey of 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde?

The InChIKey is SKLLQRAYJPOZQC-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H36N8O.CH2O/c1-2-28(40)38-18-16-33-15-13-23(20-34-17-19-38)21-7-9-24(10-8-21)39-30(25-4-3-14-35-29(25)32)37-27-12-11-26(22-5-6-22)36-31(27)39;1-2/h2-4,7-12,14,22-23,33-34H,1,5-6,13,15-20H2,(H2,32,35);1H2/t23-;/m1./s1.

What are the key properties of 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde?

1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde has a molecular weight of 566.71 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde is sourced from PubChem (CID 178147953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).