7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione

C23H28FN5O3 — CID 42175991

IUPAC7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C23H28FN5O3/c1-4-5-10-29-19(15-16-20(29)25(2)23(32)26(3)21(16)30)22(31)28-13-11-27(12-14-28)18-9-7-6-8-17(18)24/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyJSBWQDYXASXRCD-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.94
Rot. Bonds5

About 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione

7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 42175991) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID42175991
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C23H28FN5O3/c1-4-5-10-29-19(15-16-20(29)25(2)23(32)26(3)21(16)30)22(31)28-13-11-27(12-14-28)18-9-7-6-8-17(18)24/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyJSBWQDYXASXRCD-UHFFFAOYSA-N
XLogP1.94
TPSA72.48 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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione (CID 42175991) is 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JSBWQDYXASXRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-4-5-10-29-19(15-16-20(29)25(2)23(32)26(3)21(16)30)22(31)28-13-11-27(12-14-28)18-9-7-6-8-17(18)24/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 42175991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).