5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

C17H18FN5O3S — CID 57399528

IUPAC5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H18FN5O3S/c1-17(2,6-24)23-16-21-12(7-4-3-5-8(25)10(7)18)9-11(19)13(14(20)26)27-15(9)22-16/h3-5,24-25H,6,19H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyZHZSFNJGNIJMDB-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.07
Rot. Bonds5

About 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57399528) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57399528
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H18FN5O3S/c1-17(2,6-24)23-16-21-12(7-4-3-5-8(25)10(7)18)9-11(19)13(14(20)26)27-15(9)22-16/h3-5,24-25H,6,19H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyZHZSFNJGNIJMDB-UHFFFAOYSA-N
XLogP2.07
TPSA147.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57399528) is 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is CC(C)(CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZHZSFNJGNIJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-17(2,6-24)23-16-21-12(7-4-3-5-8(25)10(7)18)9-11(19)13(14(20)26)27-15(9)22-16/h3-5,24-25H,6,19H2,1-2H3,(H2,20,26)(H,21,22,23).
What are the key properties of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).