1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H21N5 — CID 134164238

IUPAC1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1=CCC(c2nn(C(C)(C)C)c3ncnc(N)c23)C=C1
InChIInChI=1S/C16H21N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-7,9,11H,8H2,1-4H3,(H2,17,18,19)
InChIKeyHYTYQFPGPBBPPZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.15
Rot. Bonds1

About 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 134164238) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID134164238
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1=CCC(c2nn(C(C)(C)C)c3ncnc(N)c23)C=C1
InChIInChI=1S/C16H21N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-7,9,11H,8H2,1-4H3,(H2,17,18,19)
InChIKeyHYTYQFPGPBBPPZ-UHFFFAOYSA-N
XLogP3.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 134164238) is 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC1=CCC(c2nn(C(C)(C)C)c3ncnc(N)c23)C=C1.
What is the InChIKey of 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HYTYQFPGPBBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-7,9,11H,8H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 283.38 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methylcyclohexa-2,4-dien-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 134164238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).