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

C34H36N8O — CID 71138407

IUPAC1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C34H36N8O/c1-2-30(43)41-20-18-40(19-21-41)26-7-3-6-23(22-26)28-13-14-29-33(38-28)42(32(39-29)27-8-4-17-37-31(27)35)25-11-9-24(10-12-25)34(36)15-5-16-34/h3-4,6-14,17,22H,2,5,15-16,18-21,36H2,1H3,(H2,35,37)
InChIKeyRXORTACENZHOOR-UHFFFAOYSA-N
MW572.72 g/mol
LogP5.13
Rot. Bonds6

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]propan-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]propan-1-one (PubChem CID 71138407) has the molecular formula C34H36N8O and a molecular weight of 572.72 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]propan-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]propan-1-one
PubChem CID71138407
Molecular FormulaC34H36N8O
Molecular Weight572.72 g/mol
Exact Mass572.30
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]propan-1-one
SMILESCCC(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C34H36N8O/c1-2-30(43)41-20-18-40(19-21-41)26-7-3-6-23(22-26)28-13-14-29-33(38-28)42(32(39-29)27-8-4-17-37-31(27)35)25-11-9-24(10-12-25)34(36)15-5-16-34/h3-4,6-14,17,22H,2,5,15-16,18-21,36H2,1H3,(H2,35,37)
InChIKeyRXORTACENZHOOR-UHFFFAOYSA-N
XLogP5.13
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 55.13
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]propan-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]propan-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]propan-1-one (CID 71138407) 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]propan-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]propan-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]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is RXORTACENZHOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O/c1-2-30(43)41-20-18-40(19-21-41)26-7-3-6-23(22-26)28-13-14-29-33(38-28)42(32(39-29)27-8-4-17-37-31(27)35)25-11-9-24(10-12-25)34(36)15-5-16-34/h3-4,6-14,17,22H,2,5,15-16,18-21,36H2,1H3,(H2,35,37).
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]propan-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]propan-1-one has a molecular weight of 572.72 g/mol, XLogP of 5.13, 6 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]propan-1-one is sourced from PubChem (CID 71138407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).