5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one

C21H25FN6O2 — CID 35757216

IUPAC5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccccc4F)CC3)nc12
InChIInChI=1S/C21H25FN6O2/c1-13(2)28-20(30)18-17(14(3)24-25(18)4)23-21(28)27-11-9-26(10-12-27)19(29)15-7-5-6-8-16(15)22/h5-8,13H,9-12H2,1-4H3
InChIKeyQLRSPBJFCPSGRZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.12
Rot. Bonds3

About 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one

5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757216) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757216
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccccc4F)CC3)nc12
InChIInChI=1S/C21H25FN6O2/c1-13(2)28-20(30)18-17(14(3)24-25(18)4)23-21(28)27-11-9-26(10-12-27)19(29)15-7-5-6-8-16(15)22/h5-8,13H,9-12H2,1-4H3
InChIKeyQLRSPBJFCPSGRZ-UHFFFAOYSA-N
XLogP2.12
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757152
6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107581
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
4-bromo-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303219
6-ethyl-1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757176
(2-fluorophenyl)-[4-(2-methyl-6-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076410
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 35757596
1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757284
4-(6-ethyl-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 35757170
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757289

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757216) is 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccccc4F)CC3)nc12.
What is the InChIKey of 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QLRSPBJFCPSGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13(2)28-20(30)18-17(14(3)24-25(18)4)23-21(28)27-11-9-26(10-12-27)19(29)15-7-5-6-8-16(15)22/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one?
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 412.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).