methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate

C24H23N7O3 — CID 138536440

IUPACmethyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C24H23N7O3/c1-34-23(33)20-11-18(7-9-26-20)30-21-19(22(32)31(30)17-4-5-17)13-27-24(29-21)28-16-3-2-14-6-8-25-12-15(14)10-16/h2-3,7,9-11,13,17,25H,4-6,8,12H2,1H3,(H,27,28,29)
InChIKeyFFZJZOXCPDDMNP-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate

methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate (PubChem CID 138536440) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
PubChem CID138536440
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Namemethyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C24H23N7O3/c1-34-23(33)20-11-18(7-9-26-20)30-21-19(22(32)31(30)17-4-5-17)13-27-24(29-21)28-16-3-2-14-6-8-25-12-15(14)10-16/h2-3,7,9-11,13,17,25H,4-6,8,12H2,1H3,(H,27,28,29)
InChIKeyFFZJZOXCPDDMNP-UHFFFAOYSA-N
XLogP2.49
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

2-cyclopropyl-1-[2-(2-oxoimidazolidin-1-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138553926
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536702
1-(6-acetyl-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536869
2-cyclopropyl-1-(5-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537290
1-(3-tert-butyl-4-fluorophenyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155202967
1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 155193357
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
CID 164816713
2-cyclopropyl-1-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate (CID 138536440) is methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate is COC(=O)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1.
What is the InChIKey of methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate?
The InChIKey is FFZJZOXCPDDMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-34-23(33)20-11-18(7-9-26-20)30-21-19(22(32)31(30)17-4-5-17)13-27-24(29-21)28-16-3-2-14-6-8-25-12-15(14)10-16/h2-3,7,9-11,13,17,25H,4-6,8,12H2,1H3,(H,27,28,29).
What are the key properties of methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate?
methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 138536440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).