1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H26N6O2 — CID 137260725

IUPAC1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)26-17-16(13-21-26)18(27)23-19(22-17)25-10-8-24(9-11-25)14-6-5-7-15(12-14)28-4/h5-7,12-13H,8-11H2,1-4H3,(H,22,23,27)
InChIKeyFLVUESWNHRNQEP-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.21
Rot. Bonds3

About 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260725) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260725
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)26-17-16(13-21-26)18(27)23-19(22-17)25-10-8-24(9-11-25)14-6-5-7-15(12-14)28-4/h5-7,12-13H,8-11H2,1-4H3,(H,22,23,27)
InChIKeyFLVUESWNHRNQEP-UHFFFAOYSA-N
XLogP2.21
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261429
6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166217841
1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135644892
1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261058
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-tert-butyl-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268878
1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261412
1-tert-butyl-6-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275995

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260725) is 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FLVUESWNHRNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-20(2,3)26-17-16(13-21-26)18(27)23-19(22-17)25-10-8-24(9-11-25)14-6-5-7-15(12-14)28-4/h5-7,12-13H,8-11H2,1-4H3,(H,22,23,27).
What are the key properties of 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 382.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).