1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine

C21H19N5 — CID 157234763

IUPAC1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2c(C3CCCc4ccccc43)nn(-c3ccccc3)c12
InChIInChI=1S/C21H19N5/c22-21-20-19(23-13-24-21)18(25-26(20)15-9-2-1-3-10-15)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,13,17H,6,8,12H2,(H2,22,23,24)
InChIKeyPPXWVVBYJYWCCF-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.87
Rot. Bonds2

About 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine

1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 157234763) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID157234763
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2c(C3CCCc4ccccc43)nn(-c3ccccc3)c12
InChIInChI=1S/C21H19N5/c22-21-20-19(23-13-24-21)18(25-26(20)15-9-2-1-3-10-15)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,13,17H,6,8,12H2,(H2,22,23,24)
InChIKeyPPXWVVBYJYWCCF-UHFFFAOYSA-N
XLogP3.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 157234763) is 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine is Nc1ncnc2c(C3CCCc4ccccc43)nn(-c3ccccc3)c12.
What is the InChIKey of 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PPXWVVBYJYWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c22-21-20-19(23-13-24-21)18(25-26(20)15-9-2-1-3-10-15)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,13,17H,6,8,12H2,(H2,22,23,24).
What are the key properties of 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine?
1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 341.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 157234763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).