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

C21H26FN5O2 — CID 90646319

IUPAC3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C21H26FN5O2/c1-28-19-13-20(29-2)25-21(24-19)27-10-8-26(9-11-27)7-3-4-15-14-23-18-6-5-16(22)12-17(15)18/h5-6,12-14,23H,3-4,7-11H2,1-2H3
InChIKeyVZAMOZUCKWGPKK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.87
Rot. Bonds7

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

3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole (PubChem CID 90646319) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
PubChem CID90646319
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C21H26FN5O2/c1-28-19-13-20(29-2)25-21(24-19)27-10-8-26(9-11-27)7-3-4-15-14-23-18-6-5-16(22)12-17(15)18/h5-6,12-14,23H,3-4,7-11H2,1-2H3
InChIKeyVZAMOZUCKWGPKK-UHFFFAOYSA-N
XLogP2.87
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-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-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole (CID 90646319) is 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole is COc1cc(OC)nc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)n1.
What is the InChIKey of 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole?
The InChIKey is VZAMOZUCKWGPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-28-19-13-20(29-2)25-21(24-19)27-10-8-26(9-11-27)7-3-4-15-14-23-18-6-5-16(22)12-17(15)18/h5-6,12-14,23H,3-4,7-11H2,1-2H3.
What are the key properties of 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole?
3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole has a molecular weight of 399.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propyl]-5-fluoro-1H-indole is sourced from PubChem (CID 90646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).