2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C17H12F3N5O4S — CID 91443210

IUPAC2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(C(N=O)c2ccc3c(c2)OCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1
InChIInChI=1S/C17H12F3N5O4S/c18-17(19,20)5-22-14(26)11-4-8-13(23-16(21)24-15(8)30-11)12(25-27)7-1-2-9-10(3-7)29-6-28-9/h1-4,12H,5-6H2,(H,22,26)(H2,21,23,24)
InChIKeyOQIXWLWQKSVXMD-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.15
Rot. Bonds5

About 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91443210) has the molecular formula C17H12F3N5O4S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91443210
Molecular FormulaC17H12F3N5O4S
Molecular Weight439.38 g/mol
Exact Mass439.06
IUPAC Name2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(C(N=O)c2ccc3c(c2)OCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1
InChIInChI=1S/C17H12F3N5O4S/c18-17(19,20)5-22-14(26)11-4-8-13(23-16(21)24-15(8)30-11)12(25-27)7-1-2-9-10(3-7)29-6-28-9/h1-4,12H,5-6H2,(H,22,26)(H2,21,23,24)
InChIKeyOQIXWLWQKSVXMD-UHFFFAOYSA-N
XLogP3.15
TPSA128.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 90791123
ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 91480217
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11603685
2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 88961492
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11555319
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 11606151
2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 73039320
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
ethyl 2-amino-4-(1,3-benzodioxole-5-carboximidoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143266998
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 91443210) is 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(C(N=O)c2ccc3c(c2)OCO3)c2cc(C(=O)NCC(F)(F)F)sc2n1.
What is the InChIKey of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OQIXWLWQKSVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4S/c18-17(19,20)5-22-14(26)11-4-8-13(23-16(21)24-15(8)30-11)12(25-27)7-1-2-9-10(3-7)29-6-28-9/h1-4,12H,5-6H2,(H,22,26)(H2,21,23,24).
What are the key properties of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 439.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91443210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).