1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile

C23H22N8O2 — CID 163261431

IUPAC1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(C#N)CC2)co1
InChIInChI=1S/C23H22N8O2/c1-2-30-20(32)17-11-26-21(27-16-4-3-15-10-25-8-5-14(15)9-16)29-19(17)31(30)22-28-18(12-33-22)23(13-24)6-7-23/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,26,27,29)
InChIKeyRKRWMUDARKUTFB-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile

1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile (PubChem CID 163261431) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile
PubChem CID163261431
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(C#N)CC2)co1
InChIInChI=1S/C23H22N8O2/c1-2-30-20(32)17-11-26-21(27-16-4-3-15-10-25-8-5-14(15)9-16)29-19(17)31(30)22-28-18(12-33-22)23(13-24)6-7-23/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,26,27,29)
InChIKeyRKRWMUDARKUTFB-UHFFFAOYSA-N
XLogP2.53
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 155191128
2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 163261368
1-(2-tert-butyl-1,3-oxazol-5-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536538
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 165050166
2-ethyl-1-(2-propan-2-yl-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165086845
2-cyclopropyl-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203194
2-ethyl-1-[2-[2-(methylamino)propan-2-yl]-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536550
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
1-(5-tert-butylfuran-2-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537608
N-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylacetamide
CID 138536223
1-(2-tert-butyl-1,3-thiazol-4-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536973

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile (CID 163261431) is 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(C#N)CC2)co1.
What is the InChIKey of 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile?
The InChIKey is RKRWMUDARKUTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-2-30-20(32)17-11-26-21(27-16-4-3-15-10-25-8-5-14(15)9-16)29-19(17)31(30)22-28-18(12-33-22)23(13-24)6-7-23/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,26,27,29).
What are the key properties of 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile?
1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 163261431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).