3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride

C33H38Cl3N7O — CID 86675350

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride
SMILESC[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1.Cl.Cl.Cl
InChIInChI=1S/C33H35N7O.3ClH/c1-21-19-39(20-22(2)41-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)40(31(38-29)27-8-4-17-36-30(27)34)25-11-9-24(10-12-25)33(35)15-5-16-33;;;/h3-4,6-14,17-18,21-22H,5,15-16,19-20,35H2,1-2H3,(H2,34,36);3*1H/t21-,22+;;;
InChIKeyKJQSZGVGVGLOPG-DVPNHRJHSA-N
MW655.07 g/mol
LogP6.95
Rot. Bonds5

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride (PubChem CID 86675350) has the molecular formula C33H38Cl3N7O and a molecular weight of 655.07 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride
PubChem CID86675350
Molecular FormulaC33H38Cl3N7O
Molecular Weight655.07 g/mol
Exact Mass653.22
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride
SMILESC[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1.Cl.Cl.Cl
InChIInChI=1S/C33H35N7O.3ClH/c1-21-19-39(20-22(2)41-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)40(31(38-29)27-8-4-17-36-30(27)34)25-11-9-24(10-12-25)33(35)15-5-16-33;;;/h3-4,6-14,17-18,21-22H,5,15-16,19-20,35H2,1-2H3,(H2,34,36);3*1H/t21-,22+;;;
InChIKeyKJQSZGVGVGLOPG-DVPNHRJHSA-N
XLogP6.95
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.07
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride (CID 86675350) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride is C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1.Cl.Cl.Cl.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride?
The InChIKey is KJQSZGVGVGLOPG-DVPNHRJHSA-N. The full InChI is InChI=1S/C33H35N7O.3ClH/c1-21-19-39(20-22(2)41-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)40(31(38-29)27-8-4-17-36-30(27)34)25-11-9-24(10-12-25)33(35)15-5-16-33;;;/h3-4,6-14,17-18,21-22H,5,15-16,19-20,35H2,1-2H3,(H2,34,36);3*1H/t21-,22+;;;.
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride has a molecular weight of 655.07 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;trihydrochloride is sourced from PubChem (CID 86675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).