5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine

C26H22ClN7 — CID 71499385

IUPAC5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
SMILESNc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C26H22ClN7/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31)
InChIKeyXTLRRCVBGYRDGD-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.12
Rot. Bonds4

About 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine

5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine (PubChem CID 71499385) has the molecular formula C26H22ClN7 and a molecular weight of 467.96 g/mol. Its IUPAC name is 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
PubChem CID71499385
Molecular FormulaC26H22ClN7
Molecular Weight467.96 g/mol
Exact Mass467.16
IUPAC Name5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine
SMILESNc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C26H22ClN7/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31)
InChIKeyXTLRRCVBGYRDGD-UHFFFAOYSA-N
XLogP5.12
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The IUPAC name of 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine (CID 71499385) is 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine.
What is the SMILES notation for 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The canonical SMILES for 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine is Nc1ncnc(Cl)c1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
The InChIKey is XTLRRCVBGYRDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7/c27-22-21(23(28)31-15-30-22)25-33-20-12-11-19(16-5-2-1-3-6-16)32-24(20)34(25)18-9-7-17(8-10-18)26(29)13-4-14-26/h1-3,5-12,15H,4,13-14,29H2,(H2,28,30,31).
What are the key properties of 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine?
5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine has a molecular weight of 467.96 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-6-chloropyrimidin-4-amine is sourced from PubChem (CID 71499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).