2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile

C26H25FN6S — CID 118499435

IUPAC2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2ccc(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cc2)n1
InChIInChI=1S/C26H25FN6S/c27-20-3-8-25-24(16-20)19(18-30-25)2-1-11-32-12-14-33(15-13-32)22-4-6-23(7-5-22)34-26-29-10-9-21(17-28)31-26/h3-10,16,18,30H,1-2,11-15H2
InChIKeyKELZEGJAXHQZRU-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile

2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile (PubChem CID 118499435) has the molecular formula C26H25FN6S and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile
PubChem CID118499435
Molecular FormulaC26H25FN6S
Molecular Weight472.59 g/mol
Exact Mass472.18
IUPAC Name2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2ccc(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cc2)n1
InChIInChI=1S/C26H25FN6S/c27-20-3-8-25-24(16-20)19(18-30-25)2-1-11-32-12-14-33(15-13-32)22-4-6-23(7-5-22)34-26-29-10-9-21(17-28)31-26/h3-10,16,18,30H,1-2,11-15H2
InChIKeyKELZEGJAXHQZRU-UHFFFAOYSA-N
XLogP4.87
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-3-[3-[4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]piperazin-1-yl]propyl]-1H-indole
CID 141399447
3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 118499056
5-fluoro-3-[3-[4-[4-(3-methyl-2-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 141399451
2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 140707355
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
3-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 90469554
5-fluoro-3-[3-[4-(2-methoxy-5-methylpyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
CID 22372071
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
CID 118505317
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile (CID 118499435) is 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile is N#Cc1ccnc(Sc2ccc(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cc2)n1.
What is the InChIKey of 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile?
The InChIKey is KELZEGJAXHQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6S/c27-20-3-8-25-24(16-20)19(18-30-25)2-1-11-32-12-14-33(15-13-32)22-4-6-23(7-5-22)34-26-29-10-9-21(17-28)31-26/h3-10,16,18,30H,1-2,11-15H2.
What are the key properties of 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile?
2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile is sourced from PubChem (CID 118499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).