1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol

C22H27N5O — CID 143730565

IUPAC1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
SMILESCC(C)=C(O)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C22H27N5O/c1-15(2)20(28)16-9-11-18(12-10-16)25-22-23-13-17-14-24-27(21(17)26-22)19-7-5-3-4-6-8-19/h9-14,19,28H,3-8H2,1-2H3,(H,23,25,26)
InChIKeySAVIKZNHJKNHBN-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.77
Rot. Bonds4

About 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol

1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol (PubChem CID 143730565) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol.

Molecular Properties

Compound Name1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
PubChem CID143730565
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
SMILESCC(C)=C(O)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C22H27N5O/c1-15(2)20(28)16-9-11-18(12-10-16)25-22-23-13-17-14-24-27(21(17)26-22)19-7-5-3-4-6-8-19/h9-14,19,28H,3-8H2,1-2H3,(H,23,25,26)
InChIKeySAVIKZNHJKNHBN-UHFFFAOYSA-N
XLogP5.77
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol with MolForge

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Related Compounds

1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143984675
tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 59663121
7-cyclopentyl-N-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015759
1-(2,3-dihydro-1H-inden-1-yl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141212767
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839
N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686665
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol?
The IUPAC name of 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol (CID 143730565) is 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol.
What is the SMILES notation for 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol?
The canonical SMILES for 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol is CC(C)=C(O)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1.
What is the InChIKey of 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol?
The InChIKey is SAVIKZNHJKNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)20(28)16-9-11-18(12-10-16)25-22-23-13-17-14-24-27(21(17)26-22)19-7-5-3-4-6-8-19/h9-14,19,28H,3-8H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol?
1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol has a molecular weight of 377.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol is sourced from PubChem (CID 143730565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).