6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

C22H27ClN8O — CID 175886201

IUPAC6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccn[nH]1.Cl
InChIInChI=1S/C22H26N8O.ClH/c1-13(2)29-20(31)16-12-23-21(27-19(16)30(29)18-8-10-25-28-18)26-15-5-6-17-14(11-15)7-9-24-22(17,3)4;/h5-6,8,10-13,24H,7,9H2,1-4H3,(H,25,28)(H,23,26,27);1H
InChIKeyKVNWYEYKIOVLIF-UHFFFAOYSA-N
MW454.97 g/mol
LogP3.43
Rot. Bonds4

About 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (PubChem CID 175886201) has the molecular formula C22H27ClN8O and a molecular weight of 454.97 g/mol. Its IUPAC name is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
PubChem CID175886201
Molecular FormulaC22H27ClN8O
Molecular Weight454.97 g/mol
Exact Mass454.20
IUPAC Name6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccn[nH]1.Cl
InChIInChI=1S/C22H26N8O.ClH/c1-13(2)29-20(31)16-12-23-21(27-19(16)30(29)18-8-10-25-28-18)26-15-5-6-17-14(11-15)7-9-24-22(17,3)4;/h5-6,8,10-13,24H,7,9H2,1-4H3,(H,25,28)(H,23,26,27);1H
InChIKeyKVNWYEYKIOVLIF-UHFFFAOYSA-N
XLogP3.43
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride with MolForge

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Related Compounds

1-(1-cyclopropylpyrazol-3-yl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523147
1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
CID 163261521
N-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylmethanesulfonamide;dihydrochloride
CID 138523062
3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile
CID 167017796
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155709578
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155201156
1-(2-tert-butyl-4-pyridinyl)-6-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553648
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 164973574
1-(3-tert-butyl-4-fluorophenyl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 155203003
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536507
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202758
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

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The IUPAC name of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (CID 175886201) is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.
What is the SMILES notation for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The canonical SMILES for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccn[nH]1.Cl.
What is the InChIKey of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The InChIKey is KVNWYEYKIOVLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O.ClH/c1-13(2)29-20(31)16-12-23-21(27-19(16)30(29)18-8-10-25-28-18)26-15-5-6-17-14(11-15)7-9-24-22(17,3)4;/h5-6,8,10-13,24H,7,9H2,1-4H3,(H,25,28)(H,23,26,27);1H.
What are the key properties of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride has a molecular weight of 454.97 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is sourced from PubChem (CID 175886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).