tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C38H44N8O3 — CID 178147988

About tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 178147988) has the molecular formula C38H44N8O3 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 178147988
• Molecular Formula: C38H44N8O3
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.35
• IUPAC Name: tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(C=O)CC1.CN1CCC(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
• InChI: InChI=1S/C28H26N6.C10H18N2O3/c1-33-17-15-21(18-33)19-9-11-22(12-10-19)34-27(23-8-5-16-30-26(23)29)32-25-14-13-24(31-28(25)34)20-6-3-2-4-7-20;1-10(2,3)15-9(14)12-6-4-11(8-13)5-7-12/h2-14,16,21H,15,17-18H2,1H3,(H2,29,30);8H,4-7H2,1-3H3
• InChIKey: DXXYPHMXUGPONN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 122.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 178147988) is tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC(C)(C)OC(=O)N1CCN(C=O)CC1.CN1CCC(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1.

What is the InChIKey of tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is DXXYPHMXUGPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6.C10H18N2O3/c1-33-17-15-21(18-33)19-9-11-22(12-10-19)34-27(23-8-5-16-30-26(23)29)32-25-14-13-24(31-28(25)34)20-6-3-2-4-7-20;1-10(2,3)15-9(14)12-6-4-11(8-13)5-7-12/h2-14,16,21H,15,17-18H2,1H3,(H2,29,30);8H,4-7H2,1-3H3.

What are the key properties of tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 660.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 178147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).