5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C18H30N6O — CID 10150038

IUPAC5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1nc2[nH]ncc2c(=O)n1CCC(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H30N6O/c1-5-15(23-10-8-22(4)9-11-23)17-20-16-14(12-19-21-16)18(25)24(17)7-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,19,21)
InChIKeyVKYNXCAUCOTPQI-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.86
Rot. Bonds6

About 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 10150038) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID10150038
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1nc2[nH]ncc2c(=O)n1CCC(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H30N6O/c1-5-15(23-10-8-22(4)9-11-23)17-20-16-14(12-19-21-16)18(25)24(17)7-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,19,21)
InChIKeyVKYNXCAUCOTPQI-UHFFFAOYSA-N
XLogP1.86
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 10150038) is 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(c1nc2[nH]ncc2c(=O)n1CCC(C)C)N1CCN(C)CC1.
What is the InChIKey of 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VKYNXCAUCOTPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-5-15(23-10-8-22(4)9-11-23)17-20-16-14(12-19-21-16)18(25)24(17)7-6-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,19,21).
What are the key properties of 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 346.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-6-[1-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 10150038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).