3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

C22H28FN5 — CID 90646410

IUPAC3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESCc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C22H28FN5/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-3-5-18-15-24-21-7-6-19(23)14-20(18)21/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyNKNLCLRUTBFCOF-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 90646410) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID90646410
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESCc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C22H28FN5/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-3-5-18-15-24-21-7-6-19(23)14-20(18)21/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyNKNLCLRUTBFCOF-UHFFFAOYSA-N
XLogP3.86
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (CID 90646410) is 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is Cc1cc(C)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1.
What is the InChIKey of 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is NKNLCLRUTBFCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-3-5-18-15-24-21-7-6-19(23)14-20(18)21/h6-7,13-15,24H,3-5,8-12H2,1-2H3.
What are the key properties of 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 381.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 90646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).