[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol

C24H31FN6O3 — CID 126485729

IUPAC[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCOc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C)C[C@@H]4F)cc32)n1
InChIInChI=1S/C24H31FN6O3/c1-15-8-16-11-26-31(21(16)9-19(15)18-4-5-29(2)13-20(18)25)23-10-22(27-24(28-23)33-3)30-6-7-34-17(12-30)14-32/h8-11,17-18,20,32H,4-7,12-14H2,1-3H3/t17?,18-,20-/m0/s1
InChIKeyZBKYYRYPGNYQDC-WSTRIDTPSA-N
MW470.55 g/mol
LogP2.09
Rot. Bonds5

About [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol

[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 126485729) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol
PubChem CID126485729
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCOc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C)C[C@@H]4F)cc32)n1
InChIInChI=1S/C24H31FN6O3/c1-15-8-16-11-26-31(21(16)9-19(15)18-4-5-29(2)13-20(18)25)23-10-22(27-24(28-23)33-3)30-6-7-34-17(12-30)14-32/h8-11,17-18,20,32H,4-7,12-14H2,1-3H3/t17?,18-,20-/m0/s1
InChIKeyZBKYYRYPGNYQDC-WSTRIDTPSA-N
XLogP2.09
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol (CID 126485729) is [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol is COc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C)C[C@@H]4F)cc32)n1.
What is the InChIKey of [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is ZBKYYRYPGNYQDC-WSTRIDTPSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-15-8-16-11-26-31(21(16)9-19(15)18-4-5-29(2)13-20(18)25)23-10-22(27-24(28-23)33-3)30-6-7-34-17(12-30)14-32/h8-11,17-18,20,32H,4-7,12-14H2,1-3H3/t17?,18-,20-/m0/s1.
What are the key properties of [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol?
[4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 470.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 126485729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).