[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

C31H33N10O5+ — CID 146900585

About [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (PubChem CID 146900585) has the molecular formula C31H33N10O5+ and a molecular weight of 625.67 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• PubChem CID: 146900585
• Molecular Formula: C31H33N10O5+
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.26
• IUPAC Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• SMILES: NC(=O)c1c(Cc2cc(-c3coc4c(=O)cc(N5CCOCC5)oc34)cc3cn[nH]c23)nc(N[C@H]2CCCC[C@H]2[NH3+])n2cnnc12
• InChI: InChI=1S/C31H32N10O5/c32-20-3-1-2-4-21(20)36-31-37-22(25(29(33)43)30-39-35-15-41(30)31)11-17-9-16(10-18-13-34-38-26(17)18)19-14-45-28-23(42)12-24(46-27(19)28)40-5-7-44-8-6-40/h9-10,12-15,20-21H,1-8,11,32H2,(H2,33,43)(H,34,38)(H,36,37)/p+1/t20-,21+/m1/s1
• InChIKey: IYMHCMDQQVEQGZ-RTWAWAEBSA-O
• XLogP: 1.86
• TPSA: 210.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (CID 146900585) is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is NC(=O)c1c(Cc2cc(-c3coc4c(=O)cc(N5CCOCC5)oc34)cc3cn[nH]c23)nc(N[C@H]2CCCC[C@H]2[NH3+])n2cnnc12.

What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The InChIKey is IYMHCMDQQVEQGZ-RTWAWAEBSA-O. The full InChI is InChI=1S/C31H32N10O5/c32-20-3-1-2-4-21(20)36-31-37-22(25(29(33)43)30-39-35-15-41(30)31)11-17-9-16(10-18-13-34-38-26(17)18)19-14-45-28-23(42)12-24(46-27(19)28)40-5-7-44-8-6-40/h9-10,12-15,20-21H,1-8,11,32H2,(H2,33,43)(H,34,38)(H,36,37)/p+1/t20-,21+/m1/s1.

What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium has a molecular weight of 625.67 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 146900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).