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

C21H27FN6O2 — CID 137264616

IUPAC1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C21H27FN6O2/c1-21(2,3)28-18-15(12-23-28)19(29)25-20(24-18)27-9-7-26(8-10-27)13-14-5-6-17(30-4)16(22)11-14/h5-6,11-12H,7-10,13H2,1-4H3,(H,24,25,29)
InChIKeyURCCAKIRBIUHQW-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.34
Rot. Bonds4

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

1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137264616) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137264616
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C21H27FN6O2/c1-21(2,3)28-18-15(12-23-28)19(29)25-20(24-18)27-9-7-26(8-10-27)13-14-5-6-17(30-4)16(22)11-14/h5-6,11-12H,7-10,13H2,1-4H3,(H,24,25,29)
InChIKeyURCCAKIRBIUHQW-UHFFFAOYSA-N
XLogP2.34
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275995
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 137275960
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171994632
1-tert-butyl-6-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261162
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261018
ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
CID 137271753
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 154581270
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260721

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137264616) is 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(CN2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1F.
What is the InChIKey of 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is URCCAKIRBIUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-21(2,3)28-18-15(12-23-28)19(29)25-20(24-18)27-9-7-26(8-10-27)13-14-5-6-17(30-4)16(22)11-14/h5-6,11-12H,7-10,13H2,1-4H3,(H,24,25,29).
What are the key properties of 1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 414.49 g/mol, XLogP of 2.34, 4 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-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137264616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).