3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

C34H43N9O — CID 176982056

About 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 176982056) has the molecular formula C34H43N9O and a molecular weight of 593.78 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176982056
• Molecular Formula: C34H43N9O
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.36
• IUPAC Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC)CC1.CN1CCN(c2ccc3nc(-c4cccnc4N)n(-c4ccc5c(c4)CCC5)c3n2)CC1
• InChI: InChI=1S/C25H27N7.C9H16N2O/c1-30-12-14-31(15-13-30)22-10-9-21-25(29-22)32(19-8-7-17-4-2-5-18(17)16-19)24(28-21)20-6-3-11-27-23(20)26;1-3-9(12)11-6-4-8(10-2)5-7-11/h3,6-11,16H,2,4-5,12-15H2,1H3,(H2,26,27);3,8,10H,1,4-7H2,2H3
• InChIKey: XXYMCCYHAUKNGA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (CID 176982056) is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC)CC1.CN1CCN(c2ccc3nc(-c4cccnc4N)n(-c4ccc5c(c4)CCC5)c3n2)CC1.

What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XXYMCCYHAUKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7.C9H16N2O/c1-30-12-14-31(15-13-30)22-10-9-21-25(29-22)32(19-8-7-17-4-2-5-18(17)16-19)24(28-21)20-6-3-11-27-23(20)26;1-3-9(12)11-6-4-8(10-2)5-7-11/h3,6-11,16H,2,4-5,12-15H2,1H3,(H2,26,27);3,8,10H,1,4-7H2,2H3.

What are the key properties of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 593.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).