1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C27H34N8O — CID 138537185

IUPAC1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCN(CC)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C(C)C)ccn1
InChIInChI=1S/C27H34N8O/c1-5-33(6-2)17-22-14-23(10-12-29-22)35-25-24(26(36)34(35)18(3)4)16-30-27(32-25)31-21-8-7-19-9-11-28-15-20(19)13-21/h7-8,10,12-14,16,18,28H,5-6,9,11,15,17H2,1-4H3,(H,30,31,32)
InChIKeyYPVLFQYEDKMMHG-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537185) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537185
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCN(CC)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C(C)C)ccn1
InChIInChI=1S/C27H34N8O/c1-5-33(6-2)17-22-14-23(10-12-29-22)35-25-24(26(36)34(35)18(3)4)16-30-27(32-25)31-21-8-7-19-9-11-28-15-20(19)13-21/h7-8,10,12-14,16,18,28H,5-6,9,11,15,17H2,1-4H3,(H,30,31,32)
InChIKeyYPVLFQYEDKMMHG-UHFFFAOYSA-N
XLogP3.79
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536634
methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate
CID 138536476
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536036
2-propan-2-yl-1-(2-propan-2-yloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535966
1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537183
N-methyl-N-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 138553832
1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536970
1-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138538276
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
1-[2-(3-fluoro-2-hydroxybutan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 164971358
1-[2-[[ethyl(propan-2-yl)amino]methyl]-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537185) is 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCN(CC)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C(C)C)ccn1.
What is the InChIKey of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is YPVLFQYEDKMMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-5-33(6-2)17-22-14-23(10-12-29-22)35-25-24(26(36)34(35)18(3)4)16-30-27(32-25)31-21-8-7-19-9-11-28-15-20(19)13-21/h7-8,10,12-14,16,18,28H,5-6,9,11,15,17H2,1-4H3,(H,30,31,32).
What are the key properties of 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 486.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).