1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H22N6O — CID 136551865

IUPAC1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(CC)NCCNc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C13H22N6O/c1-4-9(5-2)14-6-7-15-13-17-11-10(12(20)18-13)8-16-19(11)3/h8-9,14H,4-7H2,1-3H3,(H2,15,17,18,20)
InChIKeyYLPMXYHCPCTDLO-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.85
Rot. Bonds7

About 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136551865) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136551865
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(CC)NCCNc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C13H22N6O/c1-4-9(5-2)14-6-7-15-13-17-11-10(12(20)18-13)8-16-19(11)3/h8-9,14H,4-7H2,1-3H3,(H2,15,17,18,20)
InChIKeyYLPMXYHCPCTDLO-UHFFFAOYSA-N
XLogP0.85
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136551865) is 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(CC)NCCNc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YLPMXYHCPCTDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-4-9(5-2)14-6-7-15-13-17-11-10(12(20)18-13)8-16-19(11)3/h8-9,14H,4-7H2,1-3H3,(H2,15,17,18,20).
What are the key properties of 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 278.36 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136551865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).