1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione

C23H28FN5O3 — CID 93052395

IUPAC1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C23H28FN5O3/c1-4-29-21-20(16(3)25-29)27(14-19(30)26-12-6-5-7-15(26)2)23(32)28(22(21)31)13-17-8-10-18(24)11-9-17/h8-11,15H,4-7,12-14H2,1-3H3/t15-/m1/s1
InChIKeyYHXKZDUICXZHDO-OAHLLOKOSA-N
MW441.51 g/mol
LogP2.28
Rot. Bonds5

About 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione

1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 93052395) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID93052395
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C23H28FN5O3/c1-4-29-21-20(16(3)25-29)27(14-19(30)26-12-6-5-7-15(26)2)23(32)28(22(21)31)13-17-8-10-18(24)11-9-17/h8-11,15H,4-7,12-14H2,1-3H3/t15-/m1/s1
InChIKeyYHXKZDUICXZHDO-OAHLLOKOSA-N
XLogP2.28
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 93052395) is 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione is CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N1CCCC[C@H]1C.
What is the InChIKey of 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is YHXKZDUICXZHDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-4-29-21-20(16(3)25-29)27(14-19(30)26-12-6-5-7-15(26)2)23(32)28(22(21)31)13-17-8-10-18(24)11-9-17/h8-11,15H,4-7,12-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 441.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 93052395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).