N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide

C22H27FN6O3S — CID 90155220

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1
InChIInChI=1S/C22H27FN6O3S/c1-22(2,31)17(23)11-25-20(30)14-10-24-19(9-16(14)27-13-5-7-32-8-6-13)28-18-4-3-15-21(29-18)33-12-26-15/h3-4,9-10,12-13,17,31H,5-8,11H2,1-2H3,(H,25,30)(H2,24,27,28,29)/t17-/m1/s1
InChIKeyVZIYOQAJVPTJSO-QGZVFWFLSA-N
MW474.56 g/mol
LogP3.26
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155220) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
PubChem CID90155220
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1
InChIInChI=1S/C22H27FN6O3S/c1-22(2,31)17(23)11-25-20(30)14-10-24-19(9-16(14)27-13-5-7-32-8-6-13)28-18-4-3-15-21(29-18)33-12-26-15/h3-4,9-10,12-13,17,31H,5-8,11H2,1-2H3,(H,25,30)(H2,24,27,28,29)/t17-/m1/s1
InChIKeyVZIYOQAJVPTJSO-QGZVFWFLSA-N
XLogP3.26
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (CID 90155220) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The InChIKey is VZIYOQAJVPTJSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-22(2,31)17(23)11-25-20(30)14-10-24-19(9-16(14)27-13-5-7-32-8-6-13)28-18-4-3-15-21(29-18)33-12-26-15/h3-4,9-10,12-13,17,31H,5-8,11H2,1-2H3,(H,25,30)(H2,24,27,28,29)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).