CID 167699391

C112H137BCs2FN25NaO20S4 — CID 167699391

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1.CC=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)C6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCNC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.O=CO[O-].[2H]CF.[B].[C-]#N.[Cs+].[Cs+].[H-].[Na+]
InChIInChI=1S/C37H44N8O5S.C32H36N8O3S.C28H29N7O3S.C10H19NO5S.C2H4O.CH3F.CN.CH2O3.B.2Cs.Na.H/c1-23-8-10-28(11-9-23)51(47,48)44-17-14-30-29(12-15-38-35(30)44)34-39-31(20-32(40-34)43-18-19-49-22-24(43)2)33-25(3)41-45(26(33)4)27-13-16-42(21-27)36(46)50-37(5,6)7;1-20-5-7-25(8-6-20)44(41,42)39-14-11-27-26(10-13-34-32(27)39)31-35-28(17-29(36-31)38-15-16-43-19-21(38)2)30-22(3)37-40(23(30)4)24-9-12-33-18-24;1-17-5-7-21(8-6-17)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-30-24(26-19(3)32-33-20(26)4)15-25(31-27)34-13-14-38-16-18(34)2;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-2-3;2*1-2;2-1-4-3;;;;;/h8-12,14-15,17,20,24,27H,13,16,18-19,21-22H2,1-7H3;5-8,10-11,13-14,17,21,24,33H,9,12,15-16,18-19H2,1-4H3;5-12,15,18H,13-14,16H2,1-4H3,(H,32,33);8H,5-7H2,1-4H3;2H,1H3;1H3;;1,3H;;;;;/q;;;;;;-1;;;3*+1;-1/p-1/t24-,27?;21-,24?;18-;;;;;;;;;;/m111........../s1/i;;;;;1D;;;;;;;
InChIKeyJNCAEKRSJYCYIK-NVNCPDQXSA-M
MW2601.37 g/mol
LogP5.51
Rot. Bonds20

About CID 167699391

CID 167699391 (PubChem CID 167699391) has the molecular formula C112H137BCs2FN25NaO20S4 and a molecular weight of 2601.37 g/mol.

Molecular Properties

Compound NameCID 167699391
PubChem CID167699391
Molecular FormulaC112H137BCs2FN25NaO20S4
Molecular Weight2601.37 g/mol
Exact Mass2599.75
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1.CC=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)C6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCNC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.O=CO[O-].[2H]CF.[B].[C-]#N.[Cs+].[Cs+].[H-].[Na+]
InChIInChI=1S/C37H44N8O5S.C32H36N8O3S.C28H29N7O3S.C10H19NO5S.C2H4O.CH3F.CN.CH2O3.B.2Cs.Na.H/c1-23-8-10-28(11-9-23)51(47,48)44-17-14-30-29(12-15-38-35(30)44)34-39-31(20-32(40-34)43-18-19-49-22-24(43)2)33-25(3)41-45(26(33)4)27-13-16-42(21-27)36(46)50-37(5,6)7;1-20-5-7-25(8-6-20)44(41,42)39-14-11-27-26(10-13-34-32(27)39)31-35-28(17-29(36-31)38-15-16-43-19-21(38)2)30-22(3)37-40(23(30)4)24-9-12-33-18-24;1-17-5-7-21(8-6-17)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-30-24(26-19(3)32-33-20(26)4)15-25(31-27)34-13-14-38-16-18(34)2;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-2-3;2*1-2;2-1-4-3;;;;;/h8-12,14-15,17,20,24,27H,13,16,18-19,21-22H2,1-7H3;5-8,10-11,13-14,17,21,24,33H,9,12,15-16,18-19H2,1-4H3;5-12,15,18H,13-14,16H2,1-4H3,(H,32,33);8H,5-7H2,1-4H3;2H,1H3;1H3;;1,3H;;;;;/q;;;;;;-1;;;3*+1;-1/p-1/t24-,27?;21-,24?;18-;;;;;;;;;;/m111........../s1/i;;;;;1D;;;;;;;
InChIKeyJNCAEKRSJYCYIK-NVNCPDQXSA-M
XLogP5.51
TPSA539.65 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds20
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.37
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 166041972
(3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 166042011
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
carbanide;(3R)-4-[6-(3-cyclopropyl-5-methyltriazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3-cyclopropyl-5-methyltriazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
CID 159681364
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376186
(3R)-4-[2-[1-(azetidin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376200
tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376183
(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 155376248
(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)
CID 167689756
carbanide;4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylic acid;methane;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylindole-6-carboxylate;tungsten
CID 160673259
2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
CID 155654959

Frequently Asked Questions

What is the IUPAC name of CID 167699391?
The IUPAC name of CID 167699391 (CID 167699391) is not available.
What is the SMILES notation for CID 167699391?
The canonical SMILES for CID 167699391 is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1.CC=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)C6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCNC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.O=CO[O-].[2H]CF.[B].[C-]#N.[Cs+].[Cs+].[H-].[Na+].
What is the InChIKey of CID 167699391?
The InChIKey is JNCAEKRSJYCYIK-NVNCPDQXSA-M. The full InChI is InChI=1S/C37H44N8O5S.C32H36N8O3S.C28H29N7O3S.C10H19NO5S.C2H4O.CH3F.CN.CH2O3.B.2Cs.Na.H/c1-23-8-10-28(11-9-23)51(47,48)44-17-14-30-29(12-15-38-35(30)44)34-39-31(20-32(40-34)43-18-19-49-22-24(43)2)33-25(3)41-45(26(33)4)27-13-16-42(21-27)36(46)50-37(5,6)7;1-20-5-7-25(8-6-20)44(41,42)39-14-11-27-26(10-13-34-32(27)39)31-35-28(17-29(36-31)38-15-16-43-19-21(38)2)30-22(3)37-40(23(30)4)24-9-12-33-18-24;1-17-5-7-21(8-6-17)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-30-24(26-19(3)32-33-20(26)4)15-25(31-27)34-13-14-38-16-18(34)2;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-2-3;2*1-2;2-1-4-3;;;;;/h8-12,14-15,17,20,24,27H,13,16,18-19,21-22H2,1-7H3;5-8,10-11,13-14,17,21,24,33H,9,12,15-16,18-19H2,1-4H3;5-12,15,18H,13-14,16H2,1-4H3,(H,32,33);8H,5-7H2,1-4H3;2H,1H3;1H3;;1,3H;;;;;/q;;;;;;-1;;;3*+1;-1/p-1/t24-,27?;21-,24?;18-;;;;;;;;;;/m111........../s1/i;;;;;1D;;;;;;;.
What are the key properties of CID 167699391?
CID 167699391 has a molecular weight of 2601.37 g/mol, XLogP of 5.51, 20 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167699391 is sourced from PubChem (CID 167699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).