tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate

C28H34N8O3 — CID 90774360

About tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate

tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate (PubChem CID 90774360) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate
• PubChem CID: 90774360
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate
• SMILES: CNC1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5c(C)nn(C(=O)OC(C)(C)C)c5C)c4)nc3n2)CC1
• InChI: InChI=1S/C28H34N8O3/c1-16-23(17(2)36(34-16)27(38)39-28(3,4)5)21-15-18(9-12-30-21)24(37)26-31-20-7-8-22(32-25(20)33-26)35-13-10-19(29-6)11-14-35/h7-9,12,15,19,29H,10-11,13-14H2,1-6H3,(H,31,32,33)
• InChIKey: HMBQQRQMQPAFIE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate (CID 90774360) is tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate is CNC1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5c(C)nn(C(=O)OC(C)(C)C)c5C)c4)nc3n2)CC1.

What is the InChIKey of tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?

The InChIKey is HMBQQRQMQPAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-16-23(17(2)36(34-16)27(38)39-28(3,4)5)21-15-18(9-12-30-21)24(37)26-31-20-7-8-22(32-25(20)33-26)35-13-10-19(29-6)11-14-35/h7-9,12,15,19,29H,10-11,13-14H2,1-6H3,(H,31,32,33).

What are the key properties of tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?

tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,5-dimethyl-4-[4-[5-[4-(methylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate is sourced from PubChem (CID 90774360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).