N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

C102H103ClFN25O11S3 — CID 158782935

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESC[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CCC4=O.Cc1cc(Cc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C27H36N6O3S.C27H22N2O4.C23H22N6O2.C15H15ClFN7.C10H8N4O2S2/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;1-26-27(32,13-30)12-20(33-26)28-17-8-4-2-6-14(17)23-22-16(10-11-19(22)31)21-15-7-3-5-9-18(15)29(26)25(21)24(23)28;24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;1-8-3-11(24-23-8)4-13-12(16)7-20-15(22-13)21-9(2)14-18-5-10(17)6-19-14;11-18(15,16)10-13-14-6-8(12-9(14)17-10)7-4-2-1-3-5-7/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2-9,20,30,32H,10-13H2,1H3;1-9,11H,12-16H2,(H,25,30)(H,26,27,28);3,5-7,9H,4H2,1-2H3,(H,23,24)(H,20,21,22);1-6H,(H2,11,15,16)/t;20-,26+,27+;;9-;/m.1.0./s1
InChIKeyIRHUYXIQPZEFQB-BEIGNUDHSA-N
MW2005.76 g/mol
LogP16.12
Rot. Bonds24

About N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (PubChem CID 158782935) has the molecular formula C102H103ClFN25O11S3 and a molecular weight of 2005.76 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
PubChem CID158782935
Molecular FormulaC102H103ClFN25O11S3
Molecular Weight2005.76 g/mol
Exact Mass2003.71
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESC[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CCC4=O.Cc1cc(Cc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C27H36N6O3S.C27H22N2O4.C23H22N6O2.C15H15ClFN7.C10H8N4O2S2/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;1-26-27(32,13-30)12-20(33-26)28-17-8-4-2-6-14(17)23-22-16(10-11-19(22)31)21-15-7-3-5-9-18(15)29(26)25(21)24(23)28;24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;1-8-3-11(24-23-8)4-13-12(16)7-20-15(22-13)21-9(2)14-18-5-10(17)6-19-14;11-18(15,16)10-13-14-6-8(12-9(14)17-10)7-4-2-1-3-5-7/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2-9,20,30,32H,10-13H2,1H3;1-9,11H,12-16H2,(H,25,30)(H,26,27,28);3,5-7,9H,4H2,1-2H3,(H,23,24)(H,20,21,22);1-6H,(H2,11,15,16)/t;20-,26+,27+;;9-;/m.1.0./s1
InChIKeyIRHUYXIQPZEFQB-BEIGNUDHSA-N
XLogP16.12
TPSA470.89 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.76
LogP ≤ 516.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (CID 158782935) is N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CCC4=O.Cc1cc(Cc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The InChIKey is IRHUYXIQPZEFQB-BEIGNUDHSA-N. The full InChI is InChI=1S/C27H36N6O3S.C27H22N2O4.C23H22N6O2.C15H15ClFN7.C10H8N4O2S2/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;1-26-27(32,13-30)12-20(33-26)28-17-8-4-2-6-14(17)23-22-16(10-11-19(22)31)21-15-7-3-5-9-18(15)29(26)25(21)24(23)28;24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;1-8-3-11(24-23-8)4-13-12(16)7-20-15(22-13)21-9(2)14-18-5-10(17)6-19-14;11-18(15,16)10-13-14-6-8(12-9(14)17-10)7-4-2-1-3-5-7/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2-9,20,30,32H,10-13H2,1H3;1-9,11H,12-16H2,(H,25,30)(H,26,27,28);3,5-7,9H,4H2,1-2H3,(H,23,24)(H,20,21,22);1-6H,(H2,11,15,16)/t;20-,26+,27+;;9-;/m.1.0./s1.
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide has a molecular weight of 2005.76 g/mol, XLogP of 16.12, 24 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine;N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;6-phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is sourced from PubChem (CID 158782935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).