ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C21H22F3N5O2S — CID 24508103

IUPACethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1C
InChIInChI=1S/C21H22F3N5O2S/c1-3-31-20(30)17-13(2)16-18(26-12-27-19(16)32-17)29-8-4-7-28(9-10-29)15-6-5-14(11-25-15)21(22,23)24/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJQCQAGCBCVVLPN-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.31
Rot. Bonds4

About ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24508103) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24508103
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Nameethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1C
InChIInChI=1S/C21H22F3N5O2S/c1-3-31-20(30)17-13(2)16-18(26-12-27-19(16)32-17)29-8-4-7-28(9-10-29)15-6-5-14(11-25-15)21(22,23)24/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJQCQAGCBCVVLPN-UHFFFAOYSA-N
XLogP4.31
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 24508103) is ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JQCQAGCBCVVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-3-31-20(30)17-13(2)16-18(26-12-27-19(16)32-17)29-8-4-7-28(9-10-29)15-6-5-14(11-25-15)21(22,23)24/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24508103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).