4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

C21H25FN4O3S — CID 163489332

IUPAC4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCO[C@H]1CCCC[C@@H]1Oc1cc(F)ccc1NC1=NCNc2sc(C(N)=O)c(C)c21
InChIInChI=1S/C21H25FN4O3S/c1-11-17-20(24-10-25-21(17)30-18(11)19(23)27)26-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-9,14-15,25H,3-6,10H2,1-2H3,(H2,23,27)(H,24,26)/t14-,15-/m0/s1
InChIKeyCLFPEHOBIHWBJO-GJZGRUSLSA-N
MW432.52 g/mol
LogP3.87
Rot. Bonds5

About 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 163489332) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID163489332
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCO[C@H]1CCCC[C@@H]1Oc1cc(F)ccc1NC1=NCNc2sc(C(N)=O)c(C)c21
InChIInChI=1S/C21H25FN4O3S/c1-11-17-20(24-10-25-21(17)30-18(11)19(23)27)26-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-9,14-15,25H,3-6,10H2,1-2H3,(H2,23,27)(H,24,26)/t14-,15-/m0/s1
InChIKeyCLFPEHOBIHWBJO-GJZGRUSLSA-N
XLogP3.87
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421738
4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67389815
4-[4-fluoro-2-(2-hydroxycyclopentyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76781884
N-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyphenyl]hydroxylamine
CID 118242697
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67390263
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 67395280
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
4-[2-[2-[acetyl(methyl)amino]cyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67382192
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide (CID 163489332) is 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide is CO[C@H]1CCCC[C@@H]1Oc1cc(F)ccc1NC1=NCNc2sc(C(N)=O)c(C)c21.
What is the InChIKey of 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CLFPEHOBIHWBJO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-11-17-20(24-10-25-21(17)30-18(11)19(23)27)26-13-8-7-12(22)9-16(13)29-15-6-4-3-5-14(15)28-2/h7-9,14-15,25H,3-6,10H2,1-2H3,(H2,23,27)(H,24,26)/t14-,15-/m0/s1.
What are the key properties of 4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.87, 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-[(1S,2S)-2-methoxycyclohexyl]oxyanilino]-5-methyl-1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163489332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).