1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one

C30H32N8O — CID 176981698

About 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one

1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one (PubChem CID 176981698) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 176981698
• Molecular Formula: C30H32N8O
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.27
• IUPAC Name: 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(N[C@@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(C6CC6)nc54)ccc32)CC1
• InChI: InChI=1S/C30H32N8O/c1-2-27(39)36-14-16-37(17-15-36)35-25-10-7-20-18-21(8-9-22(20)25)38-29(23-4-3-13-32-28(23)31)34-26-12-11-24(19-5-6-19)33-30(26)38/h2-4,8-9,11-13,18-19,25,35H,1,5-7,10,14-17H2,(H2,31,32)/t25-/m1/s1
• InChIKey: XFRWLXGGMNIFRT-RUZDIDTESA-N
• XLogP: 3.76
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one (CID 176981698) is 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(N[C@@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(C6CC6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XFRWLXGGMNIFRT-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32N8O/c1-2-27(39)36-14-16-37(17-15-36)35-25-10-7-20-18-21(8-9-22(20)25)38-29(23-4-3-13-32-28(23)31)34-26-12-11-24(19-5-6-19)33-30(26)38/h2-4,8-9,11-13,18-19,25,35H,1,5-7,10,14-17H2,(H2,31,32)/t25-/m1/s1.

What are the key properties of 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one?

1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.64 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-5-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).