3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid

C32H35N7O3 — CID 171090507

IUPAC3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)cc(CC(C)(C)C(=O)O)n3n2)ncn1
InChIInChI=1S/C32H35N7O3/c1-18-9-26-25(7-8-34-30(26)33)19(2)27(18)15-35-28-13-29(37-17-36-28)42-16-22-12-23-10-21(20-5-6-20)11-24(39(23)38-22)14-32(3,4)31(40)41/h7-13,17,20H,5-6,14-16H2,1-4H3,(H2,33,34)(H,40,41)(H,35,36,37)
InChIKeyQKUDLWVENDTTRA-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.59
Rot. Bonds10

About 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid

3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid (PubChem CID 171090507) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid
PubChem CID171090507
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Name3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)cc(CC(C)(C)C(=O)O)n3n2)ncn1
InChIInChI=1S/C32H35N7O3/c1-18-9-26-25(7-8-34-30(26)33)19(2)27(18)15-35-28-13-29(37-17-36-28)42-16-22-12-23-10-21(20-5-6-20)11-24(39(23)38-22)14-32(3,4)31(40)41/h7-13,17,20H,5-6,14-16H2,1-4H3,(H2,33,34)(H,40,41)(H,35,36,37)
InChIKeyQKUDLWVENDTTRA-UHFFFAOYSA-N
XLogP5.59
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid (CID 171090507) is 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)cc(CC(C)(C)C(=O)O)n3n2)ncn1.
What is the InChIKey of 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid?
The InChIKey is QKUDLWVENDTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-18-9-26-25(7-8-34-30(26)33)19(2)27(18)15-35-28-13-29(37-17-36-28)42-16-22-12-23-10-21(20-5-6-20)11-24(39(23)38-22)14-32(3,4)31(40)41/h7-13,17,20H,5-6,14-16H2,1-4H3,(H2,33,34)(H,40,41)(H,35,36,37).
What are the key properties of 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid?
3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid has a molecular weight of 565.68 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 171090507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).