4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride

C18H19ClFN5O2S — CID 67395280

IUPAC4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCNC3)c12.Cl
InChIInChI=1S/C18H18FN5O2S.ClH/c1-9-14-17(22-8-23-18(14)27-15(9)16(20)25)24-12-3-2-10(19)6-13(12)26-11-4-5-21-7-11;/h2-3,6,8,11,21H,4-5,7H2,1H3,(H2,20,25)(H,22,23,24);1H/t11-;/m0./s1
InChIKeyCDYBZFLTXIMYDW-MERQFXBCSA-N
MW423.90 g/mol
LogP3.14
Rot. Bonds5

About 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride

4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride (PubChem CID 67395280) has the molecular formula C18H19ClFN5O2S and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
PubChem CID67395280
Molecular FormulaC18H19ClFN5O2S
Molecular Weight423.90 g/mol
Exact Mass423.09
IUPAC Name4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCNC3)c12.Cl
InChIInChI=1S/C18H18FN5O2S.ClH/c1-9-14-17(22-8-23-18(14)27-15(9)16(20)25)24-12-3-2-10(19)6-13(12)26-11-4-5-21-7-11;/h2-3,6,8,11,21H,4-5,7H2,1H3,(H2,20,25)(H,22,23,24);1H/t11-;/m0./s1
InChIKeyCDYBZFLTXIMYDW-MERQFXBCSA-N
XLogP3.14
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67390263
N-cyclopropyl-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76779381
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421738
4-[4-fluoro-2-(2-hydroxycyclopentyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76781884
4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182389
ethane;N-(4-fluoro-2-piperidin-4-yloxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine;formamide
CID 143948173
4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421528
4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413013
2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate
CID 46182390
4-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808099

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The IUPAC name of 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride (CID 67395280) is 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCNC3)c12.Cl.
What is the InChIKey of 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
The InChIKey is CDYBZFLTXIMYDW-MERQFXBCSA-N. The full InChI is InChI=1S/C18H18FN5O2S.ClH/c1-9-14-17(22-8-23-18(14)27-15(9)16(20)25)24-12-3-2-10(19)6-13(12)26-11-4-5-21-7-11;/h2-3,6,8,11,21H,4-5,7H2,1H3,(H2,20,25)(H,22,23,24);1H/t11-;/m0./s1.
What are the key properties of 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride?
4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride is sourced from PubChem (CID 67395280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).