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

C24H27F3N6O3S2 — CID 170317903

IUPACN-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-20(30-16)33-8-6-28-7-9-33)31-23-29-13-15(24(25,26)27)21(32-23)18-12-19-22(37-18)14(2)36-10-11-38(19,34)35/h4-5,12-14,28H,3,6-11H2,1-2H3,(H,29,31,32)
InChIKeyRTAILGNQOHRMGS-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.20
Rot. Bonds5

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

N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317903) has the molecular formula C24H27F3N6O3S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170317903
Molecular FormulaC24H27F3N6O3S2
Molecular Weight568.65 g/mol
Exact Mass568.15
IUPAC NameN-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-20(30-16)33-8-6-28-7-9-33)31-23-29-13-15(24(25,26)27)21(32-23)18-12-19-22(37-18)14(2)36-10-11-38(19,34)35/h4-5,12-14,28H,3,6-11H2,1-2H3,(H,29,31,32)
InChIKeyRTAILGNQOHRMGS-UHFFFAOYSA-N
XLogP4.20
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-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 170317903) is N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCc1nc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1.
What is the InChIKey of N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RTAILGNQOHRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-20(30-16)33-8-6-28-7-9-33)31-23-29-13-15(24(25,26)27)21(32-23)18-12-19-22(37-18)14(2)36-10-11-38(19,34)35/h4-5,12-14,28H,3,6-11H2,1-2H3,(H,29,31,32).
What are the key properties of N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 568.65 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-piperazin-1-yl-3-pyridinyl)-4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).