2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride

C27H34ClN7O — CID 155552152

IUPAC2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCOC1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1.Cl
InChIInChI=1S/C27H33N7O.ClH/c1-17-6-11-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(33-12-4-5-13-33)16-26(34(25)32-23)29-19-7-9-20(35-3)10-8-19;/h6,11,14-16,19-20,29H,4-5,7-10,12-13H2,1-3H3;1H
InChIKeyBLWBLHWTJWFWQV-UHFFFAOYSA-N
MW508.07 g/mol
LogP5.35
Rot. Bonds5

About 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride

2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride (PubChem CID 155552152) has the molecular formula C27H34ClN7O and a molecular weight of 508.07 g/mol. Its IUPAC name is 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
PubChem CID155552152
Molecular FormulaC27H34ClN7O
Molecular Weight508.07 g/mol
Exact Mass507.25
IUPAC Name2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCOC1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1.Cl
InChIInChI=1S/C27H33N7O.ClH/c1-17-6-11-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(33-12-4-5-13-33)16-26(34(25)32-23)29-19-7-9-20(35-3)10-8-19;/h6,11,14-16,19-20,29H,4-5,7-10,12-13H2,1-3H3;1H
InChIKeyBLWBLHWTJWFWQV-UHFFFAOYSA-N
XLogP5.35
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The IUPAC name of 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride (CID 155552152) is 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride.
What is the SMILES notation for 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The canonical SMILES for 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride is COC1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1.Cl.
What is the InChIKey of 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The InChIKey is BLWBLHWTJWFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.ClH/c1-17-6-11-21-22(14-17)30-27(18(2)28-21)23-15-25-31-24(33-12-4-5-13-33)16-26(34(25)32-23)29-19-7-9-20(35-3)10-8-19;/h6,11,14-16,19-20,29H,4-5,7-10,12-13H2,1-3H3;1H.
What are the key properties of 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride has a molecular weight of 508.07 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylquinoxalin-2-yl)-N-(4-methoxycyclohexyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride is sourced from PubChem (CID 155552152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).