N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide

C22H28FN7O2S — CID 90155060

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCSCC1
InChIInChI=1S/C22H28FN7O2S/c1-22(2,32)17(23)13-25-21(31)15-12-24-19(11-16(15)27-14-5-9-33-10-6-14)28-18-4-8-30-20(29-18)3-7-26-30/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,25,31)(H2,24,27,28,29)/t17-/m1/s1
InChIKeyMJAYKXOYYYECSZ-QGZVFWFLSA-N
MW473.58 g/mol
LogP3.01
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155060) has the molecular formula C22H28FN7O2S and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide
PubChem CID90155060
Molecular FormulaC22H28FN7O2S
Molecular Weight473.58 g/mol
Exact Mass473.20
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCSCC1
InChIInChI=1S/C22H28FN7O2S/c1-22(2,32)17(23)13-25-21(31)15-12-24-19(11-16(15)27-14-5-9-33-10-6-14)28-18-4-8-30-20(29-18)3-7-26-30/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,25,31)(H2,24,27,28,29)/t17-/m1/s1
InChIKeyMJAYKXOYYYECSZ-QGZVFWFLSA-N
XLogP3.01
TPSA116.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.01
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]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide (CID 90155060) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCSCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide?
The InChIKey is MJAYKXOYYYECSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN7O2S/c1-22(2,32)17(23)13-25-21(31)15-12-24-19(11-16(15)27-14-5-9-33-10-6-14)28-18-4-8-30-20(29-18)3-7-26-30/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,25,31)(H2,24,27,28,29)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.01, 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]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).