1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H26N6O — CID 137261133

IUPAC1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)N(C)c1ccccc1
InChIInChI=1S/C19H26N6O/c1-13(24(5)14-9-7-6-8-10-14)11-20-18-22-16-15(17(26)23-18)12-21-25(16)19(2,3)4/h6-10,12-13H,11H2,1-5H3,(H2,20,22,23,26)
InChIKeyMXXKLTFJGVZSSL-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.81
Rot. Bonds5

About 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261133) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261133
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)N(C)c1ccccc1
InChIInChI=1S/C19H26N6O/c1-13(24(5)14-9-7-6-8-10-14)11-20-18-22-16-15(17(26)23-18)12-21-25(16)19(2,3)4/h6-10,12-13H,11H2,1-5H3,(H2,20,22,23,26)
InChIKeyMXXKLTFJGVZSSL-UHFFFAOYSA-N
XLogP2.81
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261133) is 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)N(C)c1ccccc1.
What is the InChIKey of 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MXXKLTFJGVZSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-13(24(5)14-9-7-6-8-10-14)11-20-18-22-16-15(17(26)23-18)12-21-25(16)19(2,3)4/h6-10,12-13H,11H2,1-5H3,(H2,20,22,23,26).
What are the key properties of 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).