5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

C22H19F3N6S — CID 2796246

IUPAC5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1
InChIInChI=1S/C22H19F3N6S/c23-22(24,25)17-7-8-26-21(29-17)31-10-4-9-30(11-12-31)19-18-16(15-5-2-1-3-6-15)13-32-20(18)28-14-27-19/h1-3,5-8,13-14H,4,9-12H2
InChIKeyWPVKKNVCPNSQGR-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.88
Rot. Bonds3

About 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2796246) has the molecular formula C22H19F3N6S and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2796246
Molecular FormulaC22H19F3N6S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1
InChIInChI=1S/C22H19F3N6S/c23-22(24,25)17-7-8-26-21(29-17)31-10-4-9-30(11-12-31)19-18-16(15-5-2-1-3-6-15)13-32-20(18)28-14-27-19/h1-3,5-8,13-14H,4,9-12H2
InChIKeyWPVKKNVCPNSQGR-UHFFFAOYSA-N
XLogP4.88
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine (CID 2796246) is 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine is FC(F)(F)c1ccnc(N2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1.
What is the InChIKey of 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is WPVKKNVCPNSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6S/c23-22(24,25)17-7-8-26-21(29-17)31-10-4-9-30(11-12-31)19-18-16(15-5-2-1-3-6-15)13-32-20(18)28-14-27-19/h1-3,5-8,13-14H,4,9-12H2.
What are the key properties of 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 456.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2796246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).