tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea

C75H91N13O8S2 — CID 157222211

IUPACtert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN)cc1.CCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1cc(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c(C)n1.Cc1ccc(S(=O)(=O)OC#N)cc1
InChIInChI=1S/C27H31N5O3S.C21H29N3O2.C19H24N4.C8H7NO3S/c1-5-6-25-30-26-20(4)29-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-28-27(33)31-36(34,35)23-13-7-18(2)8-14-23;1-14-12-18(19(22)15(2)24-14)13-17-8-6-16(7-9-17)10-11-23-20(25)26-21(3,4)5;1-4-5-18-22-19-14(3)21-13(2)12-17(19)23(18)16-8-6-15(7-9-16)10-11-20;1-7-2-4-8(5-3-7)13(10,11)12-6-9/h7-14,17H,5-6,15-16H2,1-4H3,(H2,28,31,33);6-9,12H,10-11,13,22H2,1-5H3,(H,23,25);6-9,12H,4-5,10-11,20H2,1-3H3;2-5H,1H3
InChIKeyATCXQTIFORLECM-UHFFFAOYSA-N
MW1366.77 g/mol
LogP13.14
Rot. Bonds20

About tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea

tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 157222211) has the molecular formula C75H91N13O8S2 and a molecular weight of 1366.77 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID157222211
Molecular FormulaC75H91N13O8S2
Molecular Weight1366.77 g/mol
Exact Mass1365.66
IUPAC Nametert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN)cc1.CCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1cc(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c(C)n1.Cc1ccc(S(=O)(=O)OC#N)cc1
InChIInChI=1S/C27H31N5O3S.C21H29N3O2.C19H24N4.C8H7NO3S/c1-5-6-25-30-26-20(4)29-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-28-27(33)31-36(34,35)23-13-7-18(2)8-14-23;1-14-12-18(19(22)15(2)24-14)13-17-8-6-16(7-9-17)10-11-23-20(25)26-21(3,4)5;1-4-5-18-22-19-14(3)21-13(2)12-17(19)23(18)16-8-6-15(7-9-16)10-11-20;1-7-2-4-8(5-3-7)13(10,11)12-6-9/h7-14,17H,5-6,15-16H2,1-4H3,(H2,28,31,33);6-9,12H,10-11,13,22H2,1-5H3,(H,23,25);6-9,12H,4-5,10-11,20H2,1-3H3;2-5H,1H3
InChIKeyATCXQTIFORLECM-UHFFFAOYSA-N
XLogP13.14
TPSA307.11 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.77
LogP ≤ 513.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea with MolForge

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Related Compounds

1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
CID 152732774
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(3-methylbutyl)urea
CID 158582434
1-[2-[4-(5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 142713680
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
1-[2-[4-(2-ethyl-5,7-dimethyl-4H-imidazo[4,5-c]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69084685
N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 86613469
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea
CID 151543042
CID 158305567
CID 158305567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea (CID 157222211) is tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea is CCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN)cc1.CCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1cc(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c(C)n1.Cc1ccc(S(=O)(=O)OC#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is ATCXQTIFORLECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S.C21H29N3O2.C19H24N4.C8H7NO3S/c1-5-6-25-30-26-20(4)29-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-28-27(33)31-36(34,35)23-13-7-18(2)8-14-23;1-14-12-18(19(22)15(2)24-14)13-17-8-6-16(7-9-17)10-11-23-20(25)26-21(3,4)5;1-4-5-18-22-19-14(3)21-13(2)12-17(19)23(18)16-8-6-15(7-9-16)10-11-20;1-7-2-4-8(5-3-7)13(10,11)12-6-9/h7-14,17H,5-6,15-16H2,1-4H3,(H2,28,31,33);6-9,12H,10-11,13,22H2,1-5H3,(H,23,25);6-9,12H,4-5,10-11,20H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 1366.77 g/mol, XLogP of 13.14, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 157222211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).