[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol

C26H36N6O4S — CID 135262560

IUPAC[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(CCS(C)(=O)=O)CC4)cc32)n1
InChIInChI=1S/C26H36N6O4S/c1-18-12-21-15-27-32(26-14-25(28-19(2)29-26)31-8-10-36-22(16-31)17-33)24(21)13-23(18)20-4-6-30(7-5-20)9-11-37(3,34)35/h12-15,20,22,33H,4-11,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPWADSGJXFBFYRB-QFIPXVFZSA-N
MW528.68 g/mol
LogP1.85
Rot. Bonds7

About [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol

[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 135262560) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
PubChem CID135262560
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(CCS(C)(=O)=O)CC4)cc32)n1
InChIInChI=1S/C26H36N6O4S/c1-18-12-21-15-27-32(26-14-25(28-19(2)29-26)31-8-10-36-22(16-31)17-33)24(21)13-23(18)20-4-6-30(7-5-20)9-11-37(3,34)35/h12-15,20,22,33H,4-11,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPWADSGJXFBFYRB-QFIPXVFZSA-N
XLogP1.85
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol (CID 135262560) is [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol is Cc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(CCS(C)(=O)=O)CC4)cc32)n1.
What is the InChIKey of [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is PWADSGJXFBFYRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-18-12-21-15-27-32(26-14-25(28-19(2)29-26)31-8-10-36-22(16-31)17-33)24(21)13-23(18)20-4-6-30(7-5-20)9-11-37(3,34)35/h12-15,20,22,33H,4-11,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol?
[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 528.68 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 135262560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).