5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

C20H21FN4O3S — CID 70911883

IUPAC5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCOC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CO)n3)s2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-20(2,28-3)11-4-5-12(14(21)8-11)15-9-13(18(22)27)19(29-15)25-16-6-7-23-17(10-26)24-16/h4-9,26H,10H2,1-3H3,(H2,22,27)(H,23,24,25)
InChIKeyXUXYQTXKXOBTBR-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.56
Rot. Bonds7

About 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 70911883) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
PubChem CID70911883
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESCOC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CO)n3)s2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-20(2,28-3)11-4-5-12(14(21)8-11)15-9-13(18(22)27)19(29-15)25-16-6-7-23-17(10-26)24-16/h4-9,26H,10H2,1-3H3,(H2,22,27)(H,23,24,25)
InChIKeyXUXYQTXKXOBTBR-UHFFFAOYSA-N
XLogP3.56
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 70911846
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123485
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2-carboxamide
CID 59526137
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525739
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 70869759
methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate
CID 59525772
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525670
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-methyl-N-(pyrazin-2-ylmethyl)pyridine-2-carboxamide
CID 59526393
2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59526101
5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25128119
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525678
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
CID 59526191

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 70911883) is 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is COC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3ccnc(CO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The InChIKey is XUXYQTXKXOBTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-20(2,28-3)11-4-5-12(14(21)8-11)15-9-13(18(22)27)19(29-15)25-16-6-7-23-17(10-26)24-16/h4-9,26H,10H2,1-3H3,(H2,22,27)(H,23,24,25).
What are the key properties of 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 70911883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).