1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C20H21N5 — CID 162651954

IUPAC1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C
InChIInChI=1S/C20H21N5/c1-20(2,3)25-19-16(18(21-4)22-12-23-19)17(24-25)15-10-9-13-7-5-6-8-14(13)11-15/h5-12H,1-4H3,(H,21,22,23)
InChIKeyYWMRNOUYLNCRCH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.44
Rot. Bonds2

About 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162651954) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162651954
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C
InChIInChI=1S/C20H21N5/c1-20(2,3)25-19-16(18(21-4)22-12-23-19)17(24-25)15-10-9-13-7-5-6-8-14(13)11-15/h5-12H,1-4H3,(H,21,22,23)
InChIKeyYWMRNOUYLNCRCH-UHFFFAOYSA-N
XLogP4.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 162651954) is 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YWMRNOUYLNCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-20(2,3)25-19-16(18(21-4)22-12-23-19)17(24-25)15-10-9-13-7-5-6-8-14(13)11-15/h5-12H,1-4H3,(H,21,22,23).
What are the key properties of 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162651954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).