(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

C25H27FN8O3 — CID 167270603

IUPAC(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCOC[C@H]1Cc2cn(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C25H27FN8O3/c1-15-10-27-25(29-21-6-7-28-32(21)2)30-23(15)34-12-18-9-20(14-37-3)33(24(36)22(18)31-34)11-17-8-19(26)5-4-16(17)13-35/h4-8,10,12,20,35H,9,11,13-14H2,1-3H3,(H,27,29,30)/t20-/m1/s1
InChIKeyLLPPWKHZUIWOGC-HXUWFJFHSA-N
MW506.54 g/mol
LogP2.29
Rot. Bonds8

About (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 167270603) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID167270603
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCOC[C@H]1Cc2cn(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C25H27FN8O3/c1-15-10-27-25(29-21-6-7-28-32(21)2)30-23(15)34-12-18-9-20(14-37-3)33(24(36)22(18)31-34)11-17-8-19(26)5-4-16(17)13-35/h4-8,10,12,20,35H,9,11,13-14H2,1-3H3,(H,27,29,30)/t20-/m1/s1
InChIKeyLLPPWKHZUIWOGC-HXUWFJFHSA-N
XLogP2.29
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 167270603) is (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is COC[C@H]1Cc2cn(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is LLPPWKHZUIWOGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-15-10-27-25(29-21-6-7-28-32(21)2)30-23(15)34-12-18-9-20(14-37-3)33(24(36)22(18)31-34)11-17-8-19(26)5-4-16(17)13-35/h4-8,10,12,20,35H,9,11,13-14H2,1-3H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 506.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 167270603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).