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

C25H28F3N5OS2 — CID 168889896

IUPAC4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)OCCCS3)n1
InChIInChI=1S/C25H28F3N5OS2/c1-3-16-13-17(33-9-7-32(2)8-10-33)5-6-19(16)30-24-29-15-18(25(26,27)28)22(31-24)20-14-21-23(36-20)34-11-4-12-35-21/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,29,30,31)
InChIKeyNOQYVRHPIMXNCZ-UHFFFAOYSA-N
MW535.66 g/mol
LogP6.16
Rot. Bonds5

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

4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889896) has the molecular formula C25H28F3N5OS2 and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889896
Molecular FormulaC25H28F3N5OS2
Molecular Weight535.66 g/mol
Exact Mass535.17
IUPAC Name4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)OCCCS3)n1
InChIInChI=1S/C25H28F3N5OS2/c1-3-16-13-17(33-9-7-32(2)8-10-33)5-6-19(16)30-24-29-15-18(25(26,27)28)22(31-24)20-14-21-23(36-20)34-11-4-12-35-21/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,29,30,31)
InChIKeyNOQYVRHPIMXNCZ-UHFFFAOYSA-N
XLogP6.16
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889896) is 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)OCCCS3)n1.
What is the InChIKey of 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NOQYVRHPIMXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS2/c1-3-16-13-17(33-9-7-32(2)8-10-33)5-6-19(16)30-24-29-15-18(25(26,27)28)22(31-24)20-14-21-23(36-20)34-11-4-12-35-21/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,29,30,31).
What are the key properties of 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 535.66 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).