1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

C21H19N7O — CID 133295984

IUPAC1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncnc3[nH]ncc13)C2
InChIInChI=1S/C21H19N7O/c29-21(25-15-6-2-1-3-7-15)26-18-8-4-5-14-12-28(10-9-16(14)18)20-17-11-24-27-19(17)22-13-23-20/h1-8,11,13H,9-10,12H2,(H2,25,26,29)(H,22,23,24,27)
InChIKeySTZRCNGZUZVHQN-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.56
Rot. Bonds3

About 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (PubChem CID 133295984) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
PubChem CID133295984
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncnc3[nH]ncc13)C2
InChIInChI=1S/C21H19N7O/c29-21(25-15-6-2-1-3-7-15)26-18-8-4-5-14-12-28(10-9-16(14)18)20-17-11-24-27-19(17)22-13-23-20/h1-8,11,13H,9-10,12H2,(H2,25,26,29)(H,22,23,24,27)
InChIKeySTZRCNGZUZVHQN-UHFFFAOYSA-N
XLogP3.56
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295939
1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 167786067
N-(2-thieno[2,3-d]pyrimidin-4-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47059562
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295986
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The IUPAC name of 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (CID 133295984) is 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.
What is the SMILES notation for 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The canonical SMILES for 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is O=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncnc3[nH]ncc13)C2.
What is the InChIKey of 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
The InChIKey is STZRCNGZUZVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c29-21(25-15-6-2-1-3-7-15)26-18-8-4-5-14-12-28(10-9-16(14)18)20-17-11-24-27-19(17)22-13-23-20/h1-8,11,13H,9-10,12H2,(H2,25,26,29)(H,22,23,24,27).
What are the key properties of 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?
1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea has a molecular weight of 385.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is sourced from PubChem (CID 133295984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).