5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane

C23H32N6O2S2 — CID 169425912

IUPAC5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.S.S
InChIInChI=1S/C23H28N6O2.2H2S/c1-14-7-16-11-25-29(20(16)9-19(14)15-3-5-24-6-4-15)22-10-21(26-23(27-22)30-2)28-12-18-8-17(28)13-31-18;;/h7,9-11,15,17-18,24H,3-6,8,12-13H2,1-2H3;2*1H2
InChIKeyHZXRQTDMILITTH-UHFFFAOYSA-N
MW488.68 g/mol
LogP2.80
Rot. Bonds4

About 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane

5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane (PubChem CID 169425912) has the molecular formula C23H32N6O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane.

Molecular Properties

Compound Name5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
PubChem CID169425912
Molecular FormulaC23H32N6O2S2
Molecular Weight488.68 g/mol
Exact Mass488.20
IUPAC Name5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.S.S
InChIInChI=1S/C23H28N6O2.2H2S/c1-14-7-16-11-25-29(20(16)9-19(14)15-3-5-24-6-4-15)22-10-21(26-23(27-22)30-2)28-12-18-8-17(28)13-31-18;;/h7,9-11,15,17-18,24H,3-6,8,12-13H2,1-2H3;2*1H2
InChIKeyHZXRQTDMILITTH-UHFFFAOYSA-N
XLogP2.80
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane?
The IUPAC name of 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane (CID 169425912) is 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane.
What is the SMILES notation for 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane?
The canonical SMILES for 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane is COc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.S.S.
What is the InChIKey of 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane?
The InChIKey is HZXRQTDMILITTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.2H2S/c1-14-7-16-11-25-29(20(16)9-19(14)15-3-5-24-6-4-15)22-10-21(26-23(27-22)30-2)28-12-18-8-17(28)13-31-18;;/h7,9-11,15,17-18,24H,3-6,8,12-13H2,1-2H3;2*1H2.
What are the key properties of 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane?
5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane has a molecular weight of 488.68 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane is sourced from PubChem (CID 169425912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).