1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H27N5O — CID 137260724

IUPAC1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(CN(C)c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H27N5O/c1-13(2)15-9-7-14(8-10-15)12-24(6)19-22-17-16(18(26)23-19)11-21-25(17)20(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,23,26)
InChIKeyNAEDGKGIPFHFSP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.63
Rot. Bonds4

About 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260724) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260724
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(CN(C)c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H27N5O/c1-13(2)15-9-7-14(8-10-15)12-24(6)19-22-17-16(18(26)23-19)11-21-25(17)20(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,23,26)
InChIKeyNAEDGKGIPFHFSP-UHFFFAOYSA-N
XLogP3.63
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260724) is 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1ccc(CN(C)c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NAEDGKGIPFHFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-13(2)15-9-7-14(8-10-15)12-24(6)19-22-17-16(18(26)23-19)11-21-25(17)20(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,23,26).
What are the key properties of 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).