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

C27H30F3N5O2S — CID 118515169

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H30F3N5O2S/c1-17(2)19-6-4-5-18(13-19)16-37-25-23(15-32-26(33-25)35-11-9-34(3)10-12-35)38-20-7-8-21(24(31)36)22(14-20)27(28,29)30/h4-8,13-15,17H,9-12,16H2,1-3H3,(H2,31,36)
InChIKeyMZRAPYJBAAABMB-UHFFFAOYSA-N
MW545.63 g/mol
LogP5.20
Rot. Bonds8

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

4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515169) has the molecular formula C27H30F3N5O2S and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515169
Molecular FormulaC27H30F3N5O2S
Molecular Weight545.63 g/mol
Exact Mass545.21
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H30F3N5O2S/c1-17(2)19-6-4-5-18(13-19)16-37-25-23(15-32-26(33-25)35-11-9-34(3)10-12-35)38-20-7-8-21(24(31)36)22(14-20)27(28,29)30/h4-8,13-15,17H,9-12,16H2,1-3H3,(H2,31,36)
InChIKeyMZRAPYJBAAABMB-UHFFFAOYSA-N
XLogP5.20
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
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)benzamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515169) is 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is CC(C)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)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)benzamide?
The InChIKey is MZRAPYJBAAABMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2S/c1-17(2)19-6-4-5-18(13-19)16-37-25-23(15-32-26(33-25)35-11-9-34(3)10-12-35)38-20-7-8-21(24(31)36)22(14-20)27(28,29)30/h4-8,13-15,17H,9-12,16H2,1-3H3,(H2,31,36).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 545.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 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)benzamide is sourced from PubChem (CID 118515169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).