1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C36H40N8O — CID 71138480

IUPAC1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C36H40N8O/c1-35(2,3)34(45)43-21-19-42(20-22-43)27-8-4-7-24(23-27)29-14-15-30-33(40-29)44(32(41-30)28-9-5-18-39-31(28)37)26-12-10-25(11-13-26)36(38)16-6-17-36/h4-5,7-15,18,23H,6,16-17,19-22,38H2,1-3H3,(H2,37,39)
InChIKeyIGHFMAADKBKBDC-UHFFFAOYSA-N
MW600.77 g/mol
LogP5.76
Rot. Bonds5

About 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 71138480) has the molecular formula C36H40N8O and a molecular weight of 600.77 g/mol. Its IUPAC name is 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID71138480
Molecular FormulaC36H40N8O
Molecular Weight600.77 g/mol
Exact Mass600.33
IUPAC Name1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C36H40N8O/c1-35(2,3)34(45)43-21-19-42(20-22-43)27-8-4-7-24(23-27)29-14-15-30-33(40-29)44(32(41-30)28-9-5-18-39-31(28)37)26-12-10-25(11-13-26)36(38)16-6-17-36/h4-5,7-15,18,23H,6,16-17,19-22,38H2,1-3H3,(H2,37,39)
InChIKeyIGHFMAADKBKBDC-UHFFFAOYSA-N
XLogP5.76
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 71138480) is 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IGHFMAADKBKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O/c1-35(2,3)34(45)43-21-19-42(20-22-43)27-8-4-7-24(23-27)29-14-15-30-33(40-29)44(32(41-30)28-9-5-18-39-31(28)37)26-12-10-25(11-13-26)36(38)16-6-17-36/h4-5,7-15,18,23H,6,16-17,19-22,38H2,1-3H3,(H2,37,39).
What are the key properties of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 600.77 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71138480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).