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

C31H29N7O2 — CID 53262177

IUPAC4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCOCC4=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H29N7O2/c32-28-24(6-2-15-34-28)29-36-26-12-11-25(20-4-1-5-23(18-20)37-16-17-40-19-27(37)39)35-30(26)38(29)22-9-7-21(8-10-22)31(33)13-3-14-31/h1-2,4-12,15,18H,3,13-14,16-17,19,33H2,(H2,32,34)
InChIKeyQBLCPRGXLJEHQX-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.43
Rot. Bonds5

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

4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one (PubChem CID 53262177) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one
PubChem CID53262177
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCOCC4=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H29N7O2/c32-28-24(6-2-15-34-28)29-36-26-12-11-25(20-4-1-5-23(18-20)37-16-17-40-19-27(37)39)35-30(26)38(29)22-9-7-21(8-10-22)31(33)13-3-14-31/h1-2,4-12,15,18H,3,13-14,16-17,19,33H2,(H2,32,34)
InChIKeyQBLCPRGXLJEHQX-UHFFFAOYSA-N
XLogP4.43
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one (CID 53262177) is 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCOCC4=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one?
The InChIKey is QBLCPRGXLJEHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c32-28-24(6-2-15-34-28)29-36-26-12-11-25(20-4-1-5-23(18-20)37-16-17-40-19-27(37)39)35-30(26)38(29)22-9-7-21(8-10-22)31(33)13-3-14-31/h1-2,4-12,15,18H,3,13-14,16-17,19,33H2,(H2,32,34).
What are the key properties of 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one?
4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one has a molecular weight of 531.62 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 53262177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).