CID 167650672

C122H233BCl2F4N31O12S5- — CID 167650672

IUPAC—
SMILESC.C.C.CC(C)(C)ON=O.CSSC.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-n2c(N)nc3cc(F)ccc32)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H41FN8O3S.C27H33FN8OS.C21H36BN3O4.C17H17ClFN5OS.C16H16ClFN6O.C4H9NO2.C2H6S2.3CH4.31H2.H/c1-19-18-43-15-14-39(19)27-17-25(34-29(36-27)40-26-9-8-22(33)16-24(26)35-30(40)45-7)28-20(2)37-41(21(28)3)23-10-12-38(13-11-23)31(42)44-32(4,5)6;1-16-15-37-12-11-34(16)24-14-22(25-17(2)33-36(18(25)3)20-7-9-29-10-8-20)30-26(32-24)35-23-6-5-19(28)13-21(23)31-27(35)38-4;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-10-9-25-6-5-23(10)15-8-14(18)21-16(22-15)24-13-4-3-11(19)7-12(13)20-17(24)26-2;1-9-8-25-5-4-23(9)14-7-13(17)21-16(22-14)24-12-3-2-10(18)6-11(12)20-15(24)19;1-4(2,3)7-5-6;1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-9,16-17,19,23H,10-15,18H2,1-7H3;5-6,13-14,16,20,29H,7-12,15H2,1-4H3;16H,10-13H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3;2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);1-3H3;1-2H3;3*1H4;31*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t19-;16-;;10-;9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.11...................................../s1/i;;;;;;;;;;30*1+1D;2*1+1
InChIKeyQNKJPDSTTUTYMF-VQVCHCIVSA-N
MW2706.83 g/mol
LogP32.36
Rot. Bonds19

About CID 167650672

CID 167650672 (PubChem CID 167650672) has the molecular formula C122H233BCl2F4N31O12S5- and a molecular weight of 2706.83 g/mol.

Molecular Properties

Compound NameCID 167650672
PubChem CID167650672
Molecular FormulaC122H233BCl2F4N31O12S5-
Molecular Weight2706.83 g/mol
Exact Mass2704.05
IUPAC Name—
SMILESC.C.C.CC(C)(C)ON=O.CSSC.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-n2c(N)nc3cc(F)ccc32)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H41FN8O3S.C27H33FN8OS.C21H36BN3O4.C17H17ClFN5OS.C16H16ClFN6O.C4H9NO2.C2H6S2.3CH4.31H2.H/c1-19-18-43-15-14-39(19)27-17-25(34-29(36-27)40-26-9-8-22(33)16-24(26)35-30(40)45-7)28-20(2)37-41(21(28)3)23-10-12-38(13-11-23)31(42)44-32(4,5)6;1-16-15-37-12-11-34(16)24-14-22(25-17(2)33-36(18(25)3)20-7-9-29-10-8-20)30-26(32-24)35-23-6-5-19(28)13-21(23)31-27(35)38-4;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-10-9-25-6-5-23(10)15-8-14(18)21-16(22-15)24-13-4-3-11(19)7-12(13)20-17(24)26-2;1-9-8-25-5-4-23(9)14-7-13(17)21-16(22-14)24-12-3-2-10(18)6-11(12)20-15(24)19;1-4(2,3)7-5-6;1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-9,16-17,19,23H,10-15,18H2,1-7H3;5-6,13-14,16,20,29H,7-12,15H2,1-4H3;16H,10-13H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3;2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);1-3H3;1-2H3;3*1H4;31*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t19-;16-;;10-;9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.11...................................../s1/i;;;;;;;;;;30*1+1D;2*1+1
InChIKeyQNKJPDSTTUTYMF-VQVCHCIVSA-N
XLogP32.36
TPSA431.99 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds19
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002706.83
LogP ≤ 532.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Analyze CID 167650672 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166041993
tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376099
1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine
CID 167548907
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
tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 170194506
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
tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 163865727
N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine
CID 155376172
tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
CID 170593988
CID 167642033
CID 167642033
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
CID 168831930

Frequently Asked Questions

What is the IUPAC name of CID 167650672?
The IUPAC name of CID 167650672 (CID 167650672) is not available.
What is the SMILES notation for CID 167650672?
The canonical SMILES for CID 167650672 is C.C.C.CC(C)(C)ON=O.CSSC.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.CSc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-n2c(N)nc3cc(F)ccc32)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 167650672?
The InChIKey is QNKJPDSTTUTYMF-VQVCHCIVSA-N. The full InChI is InChI=1S/C32H41FN8O3S.C27H33FN8OS.C21H36BN3O4.C17H17ClFN5OS.C16H16ClFN6O.C4H9NO2.C2H6S2.3CH4.31H2.H/c1-19-18-43-15-14-39(19)27-17-25(34-29(36-27)40-26-9-8-22(33)16-24(26)35-30(40)45-7)28-20(2)37-41(21(28)3)23-10-12-38(13-11-23)31(42)44-32(4,5)6;1-16-15-37-12-11-34(16)24-14-22(25-17(2)33-36(18(25)3)20-7-9-29-10-8-20)30-26(32-24)35-23-6-5-19(28)13-21(23)31-27(35)38-4;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-10-9-25-6-5-23(10)15-8-14(18)21-16(22-15)24-13-4-3-11(19)7-12(13)20-17(24)26-2;1-9-8-25-5-4-23(9)14-7-13(17)21-16(22-14)24-12-3-2-10(18)6-11(12)20-15(24)19;1-4(2,3)7-5-6;1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8-9,16-17,19,23H,10-15,18H2,1-7H3;5-6,13-14,16,20,29H,7-12,15H2,1-4H3;16H,10-13H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3;2-3,6-7,9H,4-5,8H2,1H3,(H2,19,20);1-3H3;1-2H3;3*1H4;31*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t19-;16-;;10-;9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.11...................................../s1/i;;;;;;;;;;30*1+1D;2*1+1.
What are the key properties of CID 167650672?
CID 167650672 has a molecular weight of 2706.83 g/mol, XLogP of 32.36, 19 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167650672 is sourced from PubChem (CID 167650672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).