2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one

C19H27N7O — CID 157017888

IUPAC2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCn1nc(CC(C)C)c2c(NCc3nc(C)cc(=O)[nH]3)ncnc21
InChIInChI=1S/C19H27N7O/c1-5-6-7-26-19-17(14(25-26)8-12(2)3)18(21-11-22-19)20-10-15-23-13(4)9-16(27)24-15/h9,11-12H,5-8,10H2,1-4H3,(H,20,21,22)(H,23,24,27)
InChIKeyGXUGWGFMWBXDJU-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.83
Rot. Bonds8

About 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 157017888) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID157017888
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCn1nc(CC(C)C)c2c(NCc3nc(C)cc(=O)[nH]3)ncnc21
InChIInChI=1S/C19H27N7O/c1-5-6-7-26-19-17(14(25-26)8-12(2)3)18(21-11-22-19)20-10-15-23-13(4)9-16(27)24-15/h9,11-12H,5-8,10H2,1-4H3,(H,20,21,22)(H,23,24,27)
InChIKeyGXUGWGFMWBXDJU-UHFFFAOYSA-N
XLogP2.83
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one (CID 157017888) is 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one is CCCCn1nc(CC(C)C)c2c(NCc3nc(C)cc(=O)[nH]3)ncnc21.
What is the InChIKey of 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GXUGWGFMWBXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-5-6-7-26-19-17(14(25-26)8-12(2)3)18(21-11-22-19)20-10-15-23-13(4)9-16(27)24-15/h9,11-12H,5-8,10H2,1-4H3,(H,20,21,22)(H,23,24,27).
What are the key properties of 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 369.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-butyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 157017888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).