N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H18ClF3N4O4S — CID 66664971

IUPACN-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(Cl)ccc1OC1CCNCC1)c1csc2cncnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN4O2S.C2HF3O2/c19-11-1-2-15(25-12-3-5-20-6-4-12)14(7-11)23-18(24)13-9-26-16-8-21-10-22-17(13)16;3-2(4,5)1(6)7/h1-2,7-10,12,20H,3-6H2,(H,23,24);(H,6,7)
InChIKeyBYWPYAPJDAHTHC-UHFFFAOYSA-N
MW502.90 g/mol
LogP4.36
Rot. Bonds4

About N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66664971) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66664971
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC NameN-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(Cl)ccc1OC1CCNCC1)c1csc2cncnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN4O2S.C2HF3O2/c19-11-1-2-15(25-12-3-5-20-6-4-12)14(7-11)23-18(24)13-9-26-16-8-21-10-22-17(13)16;3-2(4,5)1(6)7/h1-2,7-10,12,20H,3-6H2,(H,23,24);(H,6,7)
InChIKeyBYWPYAPJDAHTHC-UHFFFAOYSA-N
XLogP4.36
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-cyclohexyloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 66665366
N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68832270
thieno[3,2-d]pyrimidin-7-yl N-(5-chloro-2-propan-2-yloxyphenyl)carbamate
CID 130332193
N-(2-methoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056378
4-[4-chloro-2-(trifluoromethoxy)phenoxy]piperidine;hydrochloride
CID 159278174
N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
2-(2-aminoethylamino)-N-(5-chloro-2-methoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 66664716
N-[2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-chlorophenyl]-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66665387
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 130182536
4-(4-chloro-2-fluorophenoxy)piperidine;hydrochloride
CID 46735703
N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 140601630
3-amino-6-(2,6-difluorophenyl)-N-(4-piperidin-4-yloxypyrimidin-5-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 126707105

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66664971) is N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(Cl)ccc1OC1CCNCC1)c1csc2cncnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BYWPYAPJDAHTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S.C2HF3O2/c19-11-1-2-15(25-12-3-5-20-6-4-12)14(7-11)23-18(24)13-9-26-16-8-21-10-22-17(13)16;3-2(4,5)1(6)7/h1-2,7-10,12,20H,3-6H2,(H,23,24);(H,6,7).
What are the key properties of N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66664971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).