methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane

C28H40N6O3S — CID 157212306

About methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane

methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane (PubChem CID 157212306) has the molecular formula C28H40N6O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane.

Molecular Properties

• Compound Name: methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane
• PubChem CID: 157212306
• Molecular Formula: C28H40N6O3S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.29
• IUPAC Name: methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane
• SMILES: C.Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN([C@H]5CCOC5)CC4O)cc32)n1.S
• InChI: InChI=1S/C27H34N6O3.CH4.H2S/c1-16-7-18-11-28-33(27-10-26(29-17(2)30-27)32-12-21-8-20(32)15-36-21)24(18)9-23(16)22-3-5-31(13-25(22)34)19-4-6-35-14-19;;/h7,9-11,19-22,25,34H,3-6,8,12-15H2,1-2H3;1H4;1H2/t19-,20?,21?,22?,25?;;/m0../s1
• InChIKey: ASAIFURGWNATIU-MSHOKHSGSA-N
• XLogP: 3.10
• TPSA: 88.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane?

The IUPAC name of methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane (CID 157212306) is methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane.

What is the SMILES notation for methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane?

The canonical SMILES for methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane is C.Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN([C@H]5CCOC5)CC4O)cc32)n1.S.

What is the InChIKey of methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane?

The InChIKey is ASAIFURGWNATIU-MSHOKHSGSA-N. The full InChI is InChI=1S/C27H34N6O3.CH4.H2S/c1-16-7-18-11-28-33(27-10-26(29-17(2)30-27)32-12-21-8-20(32)15-36-21)24(18)9-23(16)22-3-5-31(13-25(22)34)19-4-6-35-14-19;;/h7,9-11,19-22,25,34H,3-6,8,12-15H2,1-2H3;1H4;1H2/t19-,20?,21?,22?,25?;;/m0../s1.

What are the key properties of methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane?

methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane has a molecular weight of 540.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane is sourced from PubChem (CID 157212306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).