hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium

C31H38N11O6S+ — CID 165113092

IUPAChydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium
SMILESCn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ccn6nccc6n5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)CO
InChIInChI=1S/C31H38N11O6S/c1-38-23(18-33-31(38)41(44)20-43)19-42(49(2,45)46)22-15-25-26(32-17-22)16-29(39-11-13-47-14-12-39)37-30(25)48-24-5-3-21(4-6-24)35-27-8-10-40-28(36-27)7-9-34-40/h7-10,15-18,21,24,43H,3-6,11-14,19-20H2,1-2H3,(H,35,36)/q+1
InChIKeyBLGSORPCMROKPG-UHFFFAOYSA-N
MW692.78 g/mol
LogP2.37
Rot. Bonds11

About hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium

hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium (PubChem CID 165113092) has the molecular formula C31H38N11O6S+ and a molecular weight of 692.78 g/mol. Its IUPAC name is hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium.

Molecular Properties

Compound Namehydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium
PubChem CID165113092
Molecular FormulaC31H38N11O6S+
Molecular Weight692.78 g/mol
Exact Mass692.27
IUPAC Namehydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium
SMILESCn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ccn6nccc6n5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)CO
InChIInChI=1S/C31H38N11O6S/c1-38-23(18-33-31(38)41(44)20-43)19-42(49(2,45)46)22-15-25-26(32-17-22)16-29(39-11-13-47-14-12-39)37-30(25)48-24-5-3-21(4-6-24)35-27-8-10-40-28(36-27)7-9-34-40/h7-10,15-18,21,24,43H,3-6,11-14,19-20H2,1-2H3,(H,35,36)/q+1
InChIKeyBLGSORPCMROKPG-UHFFFAOYSA-N
XLogP2.37
TPSA185.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165112999
N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 165113032
N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide
CID 165113074
N,N-dimethyl-2-[2-[[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl-methylsulfonylamino]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyacetamide
CID 165113521
N-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methyl]-N-[7-morpholin-4-yl-5-[4-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165113450
N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165113161
5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
CID 165113243
N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine
CID 165113423
N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165113610
6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 165113482
N-[1-(3-methyl-2-nitrosoimidazol-4-yl)ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165113055
N-[4-[(7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]pyridazin-3-amine
CID 165113093

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium?
The IUPAC name of hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium (CID 165113092) is hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium.
What is the SMILES notation for hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium?
The canonical SMILES for hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium is Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ccn6nccc6n5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)CO.
What is the InChIKey of hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium?
The InChIKey is BLGSORPCMROKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N11O6S/c1-38-23(18-33-31(38)41(44)20-43)19-42(49(2,45)46)22-15-25-26(32-17-22)16-29(39-11-13-47-14-12-39)37-30(25)48-24-5-3-21(4-6-24)35-27-8-10-40-28(36-27)7-9-34-40/h7-10,15-18,21,24,43H,3-6,11-14,19-20H2,1-2H3,(H,35,36)/q+1.
What are the key properties of hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium?
hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium has a molecular weight of 692.78 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-[1-methyl-5-[[methylsulfonyl-[7-morpholin-4-yl-5-[4-(pyrazolo[1,5-a]pyrimidin-5-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]amino]methyl]imidazol-2-yl]-oxoazanium is sourced from PubChem (CID 165113092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).