3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride

C31H32ClN7O2 — CID 67304398

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride
SMILESCN(CCO)C(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIInChI=1S/C31H31N7O2.ClH/c1-37(17-18-39)30(40)21-6-2-5-20(19-21)25-12-13-26-29(35-25)38(28(36-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31;/h2-3,5-13,16,19,39H,4,14-15,17-18,33H2,1H3,(H2,32,34);1H
InChIKeyQRCRXLWUPYWMCU-UHFFFAOYSA-N
MW570.10 g/mol
LogP4.56
Rot. Bonds7

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride

3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride (PubChem CID 67304398) has the molecular formula C31H32ClN7O2 and a molecular weight of 570.10 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride
PubChem CID67304398
Molecular FormulaC31H32ClN7O2
Molecular Weight570.10 g/mol
Exact Mass569.23
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride
SMILESCN(CCO)C(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIInChI=1S/C31H31N7O2.ClH/c1-37(17-18-39)30(40)21-6-2-5-20(19-21)25-12-13-26-29(35-25)38(28(36-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31;/h2-3,5-13,16,19,39H,4,14-15,17-18,33H2,1H3,(H2,32,34);1H
InChIKeyQRCRXLWUPYWMCU-UHFFFAOYSA-N
XLogP4.56
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.10
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride (CID 67304398) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride is CN(CCO)C(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride?
The InChIKey is QRCRXLWUPYWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2.ClH/c1-37(17-18-39)30(40)21-6-2-5-20(19-21)25-12-13-26-29(35-25)38(28(36-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31;/h2-3,5-13,16,19,39H,4,14-15,17-18,33H2,1H3,(H2,32,34);1H.
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride?
3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride has a molecular weight of 570.10 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67304398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).