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

C26H30F3N5O3S2 — CID 170317582

IUPACN-[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
SMILESCCc1cc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1
InChIInChI=1S/C26H30F3N5O3S2/c1-4-17-11-18(34-8-7-30-15(2)14-34)5-6-20(17)32-25-31-13-19(26(27,28)29)23(33-25)21-12-22-24(38-21)16(3)37-9-10-39(22,35)36/h5-6,11-13,15-16,30H,4,7-10,14H2,1-3H3,(H,31,32,33)
InChIKeyXRZRPKKCYDCDBN-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.19
Rot. Bonds5

About 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

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 (PubChem CID 170317582) has the molecular formula C26H30F3N5O3S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170317582
Molecular FormulaC26H30F3N5O3S2
Molecular Weight581.69 g/mol
Exact Mass581.17
IUPAC NameN-[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
SMILESCCc1cc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1
InChIInChI=1S/C26H30F3N5O3S2/c1-4-17-11-18(34-8-7-30-15(2)14-34)5-6-20(17)32-25-31-13-19(26(27,28)29)23(33-25)21-12-22-24(38-21)16(3)37-9-10-39(22,35)36/h5-6,11-13,15-16,30H,4,7-10,14H2,1-3H3,(H,31,32,33)
InChIKeyXRZRPKKCYDCDBN-UHFFFAOYSA-N
XLogP5.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(N2CCNC(C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is XRZRPKKCYDCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3S2/c1-4-17-11-18(34-8-7-30-15(2)14-34)5-6-20(17)32-25-31-13-19(26(27,28)29)23(33-25)21-12-22-24(38-21)16(3)37-9-10-39(22,35)36/h5-6,11-13,15-16,30H,4,7-10,14H2,1-3H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 581.69 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).