N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine

C33H31N9O — CID 170228324

About N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine

N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine (PubChem CID 170228324) has the molecular formula C33H31N9O and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine.

Molecular Properties

• Compound Name: N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine
• PubChem CID: 170228324
• Molecular Formula: C33H31N9O
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine
• SMILES: CCc1cc(N(C)c2cnc3nc(-c4ccc(Nc5ccnc6ccc(N7CC8(COC8)C7)cc56)nc4)[nH]c3c2)ccn1
• InChI: InChI=1S/C33H31N9O/c1-3-22-12-23(8-10-34-22)41(2)25-14-29-32(37-16-25)40-31(39-29)21-4-7-30(36-15-21)38-28-9-11-35-27-6-5-24(13-26(27)28)42-17-33(18-42)19-43-20-33/h4-16H,3,17-20H2,1-2H3,(H,35,36,38)(H,37,39,40)
• InChIKey: YDPPATWUKUVHHV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine?

The IUPAC name of N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine (CID 170228324) is N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine.

What is the SMILES notation for N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine?

The canonical SMILES for N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine is CCc1cc(N(C)c2cnc3nc(-c4ccc(Nc5ccnc6ccc(N7CC8(COC8)C7)cc56)nc4)[nH]c3c2)ccn1.

What is the InChIKey of N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine?

The InChIKey is YDPPATWUKUVHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N9O/c1-3-22-12-23(8-10-34-22)41(2)25-14-29-32(37-16-25)40-31(39-29)21-4-7-30(36-15-21)38-28-9-11-35-27-6-5-24(13-26(27)28)42-17-33(18-42)19-43-20-33/h4-16H,3,17-20H2,1-2H3,(H,35,36,38)(H,37,39,40).

What are the key properties of N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine?

N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine has a molecular weight of 569.67 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[(2-ethyl-4-pyridinyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinolin-4-amine is sourced from PubChem (CID 170228324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).