4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

C27H28F3N5OS — CID 118515276

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F3N5OS/c1-18(2)20-6-4-5-19(13-20)17-36-25-24(16-32-26(33-25)35-11-9-34(3)10-12-35)37-22-8-7-21(15-31)23(14-22)27(28,29)30/h4-8,13-14,16,18H,9-12,17H2,1-3H3
InChIKeyWEIODFSAVIQZJW-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.97
Rot. Bonds7

About 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 118515276) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID118515276
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F3N5OS/c1-18(2)20-6-4-5-19(13-20)17-36-25-24(16-32-26(33-25)35-11-9-34(3)10-12-35)37-22-8-7-21(15-31)23(14-22)27(28,29)30/h4-8,13-14,16,18H,9-12,17H2,1-3H3
InChIKeyWEIODFSAVIQZJW-UHFFFAOYSA-N
XLogP5.97
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (CID 118515276) is 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is CC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is WEIODFSAVIQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-18(2)20-6-4-5-19(13-20)17-36-25-24(16-32-26(33-25)35-11-9-34(3)10-12-35)37-22-8-7-21(15-31)23(14-22)27(28,29)30/h4-8,13-14,16,18H,9-12,17H2,1-3H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 527.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118515276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).