5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

C97H102ClF2N21O7S2 — CID 160723182

IUPAC5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1.Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIInChI=1S/C26H29N5O2.C25H27N7O3S2.C24H27N5O2.C22H19ClF2N4/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;1-17-3-5-18(6-4-17)28-23(33)29-24-30-31-25(37-24)36-22-20-8-7-19(15-21(20)26-16-27-22)35-12-2-9-32-10-13-34-14-11-32;1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28;1-22(24,25)17-5-2-14(3-6-17)10-26-20-7-4-15(11-27-20)8-16-12-28-21-19(16)9-18(23)13-29-21/h2-8,13,17,19H,9-12,14-16,27H2,1H3;3-8,15-16H,2,9-14H2,1H3,(H2,28,29,30,33);2-8,15-16,18H,9-14,25H2,1H3;2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyRTJDMAZKCBLCSL-UHFFFAOYSA-N
MW1811.61 g/mol
LogP18.05
Rot. Bonds26

About 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 160723182) has the molecular formula C97H102ClF2N21O7S2 and a molecular weight of 1811.61 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID160723182
Molecular FormulaC97H102ClF2N21O7S2
Molecular Weight1811.61 g/mol
Exact Mass1809.74
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1.Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIInChI=1S/C26H29N5O2.C25H27N7O3S2.C24H27N5O2.C22H19ClF2N4/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;1-17-3-5-18(6-4-17)28-23(33)29-24-30-31-25(37-24)36-22-20-8-7-19(15-21(20)26-16-27-22)35-12-2-9-32-10-13-34-14-11-32;1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28;1-22(24,25)17-5-2-14(3-6-17)10-26-20-7-4-15(11-27-20)8-16-12-28-21-19(16)9-18(23)13-29-21/h2-8,13,17,19H,9-12,14-16,27H2,1H3;3-8,15-16H,2,9-14H2,1H3,(H2,28,29,30,33);2-8,15-16,18H,9-14,25H2,1H3;2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyRTJDMAZKCBLCSL-UHFFFAOYSA-N
XLogP18.05
TPSA324.85 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.61
LogP ≤ 518.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea with MolForge

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Related Compounds

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]naphthalen-1-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea;3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 157696199
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea;3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 167693180
7-chloro-5,6-dimethyl-4-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine;7-chloro-2-(1-fluoroethyl)-5-methyl-4-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine;7-chloro-5-methyl-2,4-di(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine;7-chloro-5-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine;5-chloro-4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;1,6-dimethyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidine;1,4-di(propan-2-yl)pyrazolo[3,4-d]pyrimidine;5-fluoro-4-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine;4-[2-(6-fluoro-4-propan-2-ylquinazolin-7-yl)oxyethyl]morpholine;2-methyl-6-propan-2-yl-7H-purine;1-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidine;5-phenyl-4-propan-2-ylthieno[2,3-d]pyrimidine;4-(4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-ol
CID 165082882

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 160723182) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is CC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1.Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1.
What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RTJDMAZKCBLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C25H27N7O3S2.C24H27N5O2.C22H19ClF2N4/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;1-17-3-5-18(6-4-17)28-23(33)29-24-30-31-25(37-24)36-22-20-8-7-19(15-21(20)26-16-27-22)35-12-2-9-32-10-13-34-14-11-32;1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28;1-22(24,25)17-5-2-14(3-6-17)10-26-20-7-4-15(11-27-20)8-16-12-28-21-19(16)9-18(23)13-29-21/h2-8,13,17,19H,9-12,14-16,27H2,1H3;3-8,15-16H,2,9-14H2,1H3,(H2,28,29,30,33);2-8,15-16,18H,9-14,25H2,1H3;2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 1811.61 g/mol, XLogP of 18.05, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(1,1-difluoroethyl)phenyl]methyl]pyridin-2-amine;1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 160723182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).