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

C22H28FN5O2 — CID 90646232

IUPAC3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C22H28FN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyOJDLDJRDFGOPSV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.26
Rot. Bonds8

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

3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 90646232) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID90646232
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C22H28FN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3
InChIKeyOJDLDJRDFGOPSV-UHFFFAOYSA-N
XLogP3.26
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole with MolForge

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Related Compounds

BMS-181101 free base
CID 177836
3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]methyl}-1h-indole
CID 401019
9-[3-[(4,6-Dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
CID 44193611
2,9-Diazaspiro[5.5]undecan-1-one, 2-(1H-indol-3-ylMethyl)-9-(4-Methoxy-2-pyriMidinyl)-
CID 56970858
5-Fluoro-3-(3-(4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propyl)-1H-indole
CID 90646507
US10149839, Example 65
CID 134199594
US10149839, Example 68
CID 134199598
US10149839, Example 66
CID 134199622
US10149839, Example 67
CID 134199690
4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
CID 44591318
4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 44591319
N-(4-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145966572

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (CID 90646232) is 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is COc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)n1.
What is the InChIKey of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is OJDLDJRDFGOPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-29-20-14-21(30-2)26-22(25-20)28-11-9-27(10-12-28)8-4-3-5-16-15-24-19-7-6-17(23)13-18(16)19/h6-7,13-15,24H,3-5,8-12H2,1-2H3.
What are the key properties of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 413.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 90646232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).