6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H27N5O2 — CID 137273800

IUPAC6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(CC)C1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCO1
InChIInChI=1S/C21H27N5O2/c1-3-14(4-2)18-12-15(10-11-28-18)23-21-24-19-17(20(27)25-21)13-22-26(19)16-8-6-5-7-9-16/h5-9,13-15,18H,3-4,10-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyMDXIIHVPXASBTL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.50
Rot. Bonds6

About 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137273800) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137273800
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(CC)C1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCO1
InChIInChI=1S/C21H27N5O2/c1-3-14(4-2)18-12-15(10-11-28-18)23-21-24-19-17(20(27)25-21)13-22-26(19)16-8-6-5-7-9-16/h5-9,13-15,18H,3-4,10-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyMDXIIHVPXASBTL-UHFFFAOYSA-N
XLogP3.50
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137273800) is 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(CC)C1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCO1.
What is the InChIKey of 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MDXIIHVPXASBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-14(4-2)18-12-15(10-11-28-18)23-21-24-19-17(20(27)25-21)13-22-26(19)16-8-6-5-7-9-16/h5-9,13-15,18H,3-4,10-12H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137273800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).