1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

C24H27F3N8OS — CID 135286368

IUPAC1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIInChI=1S/C24H27F3N8OS/c1-15(36)34-10-12-35(13-11-34)17-6-7-19(29-14-17)32-22-28-9-8-18(31-22)20-21(24(25,26)27)33-23(37-20)30-16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,30,33)(H,28,29,31,32)
InChIKeyBXSSOAIGLMVYQR-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.78
Rot. Bonds6

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

1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 135286368) has the molecular formula C24H27F3N8OS and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID135286368
Molecular FormulaC24H27F3N8OS
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIInChI=1S/C24H27F3N8OS/c1-15(36)34-10-12-35(13-11-34)17-6-7-19(29-14-17)32-22-28-9-8-18(31-22)20-21(24(25,26)27)33-23(37-20)30-16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,30,33)(H,28,29,31,32)
InChIKeyBXSSOAIGLMVYQR-UHFFFAOYSA-N
XLogP4.78
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 135286368) is 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is BXSSOAIGLMVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8OS/c1-15(36)34-10-12-35(13-11-34)17-6-7-19(29-14-17)32-22-28-9-8-18(31-22)20-21(24(25,26)27)33-23(37-20)30-16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,30,33)(H,28,29,31,32).
What are the key properties of 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 532.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135286368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).