[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol

C27H35FN6O3 — CID 135262675

IUPAC[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C27H35FN6O3/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3/t20?,21-,22?,24?/m0/s1
InChIKeyUQKHYXLJHDRCFW-NCFYSZOTSA-N
MW510.61 g/mol
LogP2.55
Rot. Bonds5

About [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol

[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 135262675) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
PubChem CID135262675
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C27H35FN6O3/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3/t20?,21-,22?,24?/m0/s1
InChIKeyUQKHYXLJHDRCFW-NCFYSZOTSA-N
XLogP2.55
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol (CID 135262675) is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol is Cc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.
What is the InChIKey of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is UQKHYXLJHDRCFW-NCFYSZOTSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3/t20?,21-,22?,24?/m0/s1.
What are the key properties of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol?
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 510.61 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 135262675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).