4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C19H19F3N6O2S — CID 140656979

IUPAC4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(F)(F)F)c34)CC2)cc1
InChIInChI=1S/C19H19F3N6O2S/c1-30-12-4-2-11(3-5-12)24-18(29)28-8-6-27(7-9-28)15-14-13(19(20,21)22)10-31-16(14)26-17(23)25-15/h2-5,10H,6-9H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyCJHLVNVNPJYHIJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.65
Rot. Bonds3

About 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 140656979) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID140656979
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(F)(F)F)c34)CC2)cc1
InChIInChI=1S/C19H19F3N6O2S/c1-30-12-4-2-11(3-5-12)24-18(29)28-8-6-27(7-9-28)15-14-13(19(20,21)22)10-31-16(14)26-17(23)25-15/h2-5,10H,6-9H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyCJHLVNVNPJYHIJ-UHFFFAOYSA-N
XLogP3.65
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-amino-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 71514590
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 71513649
4-(2-amino-5-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 118611764
4-[2-amino-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 71513876
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 140689873
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611787
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
4-(7-chloro-2-thiophen-2-ylquinazolin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 24720213

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 140656979) is 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scc(C(F)(F)F)c34)CC2)cc1.
What is the InChIKey of 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is CJHLVNVNPJYHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-30-12-4-2-11(3-5-12)24-18(29)28-8-6-27(7-9-28)15-14-13(19(20,21)22)10-31-16(14)26-17(23)25-15/h2-5,10H,6-9H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 140656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).