N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C19H21N5 — CID 660991

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIInChI=1S/C19H21N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,20,21,22)
InChIKeyJWIWASBOBFIAPX-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.12
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 660991) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID660991
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIInChI=1S/C19H21N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,20,21,22)
InChIKeyJWIWASBOBFIAPX-UHFFFAOYSA-N
XLogP4.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 660991) is N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JWIWASBOBFIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,20,21,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 319.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 660991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).