4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H23FN6O2S — CID 131980539

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCc2cnc[nH]2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H23FN6O2S/c1-12(2)31-17-8-14(23)4-5-16(17)29-20-18-13(3)19(32-22(18)28-11-27-20)21(30)25-7-6-15-9-24-10-26-15/h4-5,8-12H,6-7H2,1-3H3,(H,24,26)(H,25,30)(H,27,28,29)
InChIKeyBCFSWCAZLMYRMV-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.37
Rot. Bonds8

About 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 131980539) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID131980539
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCc2cnc[nH]2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H23FN6O2S/c1-12(2)31-17-8-14(23)4-5-16(17)29-20-18-13(3)19(32-22(18)28-11-27-20)21(30)25-7-6-15-9-24-10-26-15/h4-5,8-12H,6-7H2,1-3H3,(H,24,26)(H,25,30)(H,27,28,29)
InChIKeyBCFSWCAZLMYRMV-UHFFFAOYSA-N
XLogP4.37
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-{2-[2-(1H-Imidazol-4-yl)-ethylcarbamoyl]-vinyl}-phenoxy)-thieno[2,3-c]pyridine-2-carboxylic acid methylamide
CID 11048585
N-(3-(Dimethylamino)propyl)-4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44634490
Methyl 4-(4-fluoro-2-isopropoxyphenylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46182043
4-((4-Fluoro-2-isopropoxyphenyl)amino)-5-methylthieno(2,3-d)pyrimidine-6-carboxylic acid
CID 46182661
4-(2-(1,3-Difluoropropan-2-yloxy)-4-fluorophenylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58413241
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808107
5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207727
7-(4-fluoro-2-propan-2-yloxyanilino)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135334231
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390238
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 656134
1-{6-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-D]pyrimidin-4-YL}-4-(pyridin-2-YL)piperazine
CID 6615497
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615512

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 131980539) is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCc2cnc[nH]2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BCFSWCAZLMYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-12(2)31-17-8-14(23)4-5-16(17)29-20-18-13(3)19(32-22(18)28-11-27-20)21(30)25-7-6-15-9-24-10-26-15/h4-5,8-12H,6-7H2,1-3H3,(H,24,26)(H,25,30)(H,27,28,29).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 131980539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).