4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H27F3N6OS2 — CID 170569758

IUPAC4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3)n1
InChIInChI=1S/C24H27F3N6OS2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)19-10-18-20(36-19)13-34-8-9-35-18/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32)
InChIKeyGADOGOAACZYAPA-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.35
Rot. Bonds5

About 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170569758) has the molecular formula C24H27F3N6OS2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170569758
Molecular FormulaC24H27F3N6OS2
Molecular Weight536.65 g/mol
Exact Mass536.16
IUPAC Name4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3)n1
InChIInChI=1S/C24H27F3N6OS2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)19-10-18-20(36-19)13-34-8-9-35-18/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32)
InChIKeyGADOGOAACZYAPA-UHFFFAOYSA-N
XLogP5.35
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-Amino-2-[4-(trifluoromethyl)thiophen-2-yl]piperidin-4-yl]amino]-1-(5-pyrimidin-5-yl-2-pyridinyl)ethanol
CID 69559967
[(5-Ethylsulfanyl-2-pyridinyl)methylamino]-[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
CID 146214160
[(5-Ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
CID 146214171
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol
CID 167042316
2-N-methyl-6-morpholin-4-yl-4-N-[(1R)-1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
CID 170171353
2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 170317557
2-[(2R)-4-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol
CID 170317568
N-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317574
2-[4-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpiperazin-1-yl]ethanol
CID 170317576
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317577
4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317580
N-[2-ethyl-4-(3-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317582

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170569758) is 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is CCc1nc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3)n1.
What is the InChIKey of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GADOGOAACZYAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6OS2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)19-10-18-20(36-19)13-34-8-9-35-18/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32).
What are the key properties of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 536.65 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170569758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).