[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C25H25F3N8O2S2 — CID 144984281

IUPAC[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4CCO)cn3)n2)s1
InChIInChI=1S/C25H25F3N8O2S2/c1-14-21(40-15(2)32-14)19-13-39-24(33-19)34-20-4-3-16(9-29-20)22(38)36-7-6-35(12-18(36)5-8-37)23-30-10-17(11-31-23)25(26,27)28/h3-4,9-11,13,18,37H,5-8,12H2,1-2H3,(H,29,33,34)
InChIKeyMRLKPQRGFHRNJD-UHFFFAOYSA-N
MW590.66 g/mol
LogP4.54
Rot. Bonds7

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 144984281) has the molecular formula C25H25F3N8O2S2 and a molecular weight of 590.66 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID144984281
Molecular FormulaC25H25F3N8O2S2
Molecular Weight590.66 g/mol
Exact Mass590.15
IUPAC Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4CCO)cn3)n2)s1
InChIInChI=1S/C25H25F3N8O2S2/c1-14-21(40-15(2)32-14)19-13-39-24(33-19)34-20-4-3-16(9-29-20)22(38)36-7-6-35(12-18(36)5-8-37)23-30-10-17(11-31-23)25(26,27)28/h3-4,9-11,13,18,37H,5-8,12H2,1-2H3,(H,29,33,34)
InChIKeyMRLKPQRGFHRNJD-UHFFFAOYSA-N
XLogP4.54
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 144984281) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4CCO)cn3)n2)s1.
What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is MRLKPQRGFHRNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2S2/c1-14-21(40-15(2)32-14)19-13-39-24(33-19)34-20-4-3-16(9-29-20)22(38)36-7-6-35(12-18(36)5-8-37)23-30-10-17(11-31-23)25(26,27)28/h3-4,9-11,13,18,37H,5-8,12H2,1-2H3,(H,29,33,34).
What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 590.66 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[2-(2-hydroxyethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 144984281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).