4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine

C95H104ClF3N24O12 — CID 159996676

IUPAC4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESCN(CCO)CC1CCN(c2cc(Nc3ccc(Oc4ccc5[nH]ncc5c4)c(F)c3)nc(N)n2)C1.COOc1cc(NC2CCC(N)CC2)c(Cl)cc1C(N)=O.COc1cc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc(OC)c1.COc1cc2nc(NC3CC3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC.O=C(NCc1c(F)cccc1F)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C25H29FN8O2.C20H20N6O2.C20H24N4O2.C16H11F2N3O3.C14H20ClN3O3/c1-33(8-9-35)14-16-6-7-34(15-16)24-12-23(30-25(27)31-24)29-18-2-5-22(20(26)11-18)36-19-3-4-21-17(10-19)13-28-32-21;1-27-17-8-14-16(9-18(17)28-2)24-20(23-12-3-4-12)25-19(14)22-13-5-6-15-11(7-13)10-21-26-15;1-25-18-7-14(8-19(10-18)26-2)12-24-6-5-17(13-24)22-16-3-4-20-15(9-16)11-21-23-20;17-12-2-1-3-13(18)11(12)7-19-16(24)20-8-4-5-9-10(6-8)15(23)21-14(9)22;1-20-21-13-7-12(11(15)6-10(13)14(17)19)18-9-4-2-8(16)3-5-9/h2-5,10-13,16,35H,6-9,14-15H2,1H3,(H,28,32)(H3,27,29,30,31);5-10,12H,3-4H2,1-2H3,(H,21,26)(H2,22,23,24,25);3-4,7-11,17,22H,5-6,12-13H2,1-2H3,(H,21,23);1-6H,7H2,(H2,19,20,24)(H,21,22,23);6-9,18H,2-5,16H2,1H3,(H2,17,19)
InChIKeyOHPXTXAXHANEFC-UHFFFAOYSA-N
MW1866.48 g/mol
LogP14.70
Rot. Bonds29

About 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine

4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (PubChem CID 159996676) has the molecular formula C95H104ClF3N24O12 and a molecular weight of 1866.48 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
PubChem CID159996676
Molecular FormulaC95H104ClF3N24O12
Molecular Weight1866.48 g/mol
Exact Mass1864.79
IUPAC Name4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESCN(CCO)CC1CCN(c2cc(Nc3ccc(Oc4ccc5[nH]ncc5c4)c(F)c3)nc(N)n2)C1.COOc1cc(NC2CCC(N)CC2)c(Cl)cc1C(N)=O.COc1cc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc(OC)c1.COc1cc2nc(NC3CC3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC.O=C(NCc1c(F)cccc1F)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C25H29FN8O2.C20H20N6O2.C20H24N4O2.C16H11F2N3O3.C14H20ClN3O3/c1-33(8-9-35)14-16-6-7-34(15-16)24-12-23(30-25(27)31-24)29-18-2-5-22(20(26)11-18)36-19-3-4-21-17(10-19)13-28-32-21;1-27-17-8-14-16(9-18(17)28-2)24-20(23-12-3-4-12)25-19(14)22-13-5-6-15-11(7-13)10-21-26-15;1-25-18-7-14(8-19(10-18)26-2)12-24-6-5-17(13-24)22-16-3-4-20-15(9-16)11-21-23-20;17-12-2-1-3-13(18)11(12)7-19-16(24)20-8-4-5-9-10(6-8)15(23)21-14(9)22;1-20-21-13-7-12(11(15)6-10(13)14(17)19)18-9-4-2-8(16)3-5-9/h2-5,10-13,16,35H,6-9,14-15H2,1H3,(H,28,32)(H3,27,29,30,31);5-10,12H,3-4H2,1-2H3,(H,21,26)(H2,22,23,24,25);3-4,7-11,17,22H,5-6,12-13H2,1-2H3,(H,21,23);1-6H,7H2,(H2,19,20,24)(H,21,22,23);6-9,18H,2-5,16H2,1H3,(H2,17,19)
InChIKeyOHPXTXAXHANEFC-UHFFFAOYSA-N
XLogP14.70
TPSA474.74 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.48
LogP ≤ 514.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (CID 159996676) is 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine is CN(CCO)CC1CCN(c2cc(Nc3ccc(Oc4ccc5[nH]ncc5c4)c(F)c3)nc(N)n2)C1.COOc1cc(NC2CCC(N)CC2)c(Cl)cc1C(N)=O.COc1cc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc(OC)c1.COc1cc2nc(NC3CC3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC.O=C(NCc1c(F)cccc1F)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The InChIKey is OHPXTXAXHANEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2.C20H20N6O2.C20H24N4O2.C16H11F2N3O3.C14H20ClN3O3/c1-33(8-9-35)14-16-6-7-34(15-16)24-12-23(30-25(27)31-24)29-18-2-5-22(20(26)11-18)36-19-3-4-21-17(10-19)13-28-32-21;1-27-17-8-14-16(9-18(17)28-2)24-20(23-12-3-4-12)25-19(14)22-13-5-6-15-11(7-13)10-21-26-15;1-25-18-7-14(8-19(10-18)26-2)12-24-6-5-17(13-24)22-16-3-4-20-15(9-16)11-21-23-20;17-12-2-1-3-13(18)11(12)7-19-16(24)20-8-4-5-9-10(6-8)15(23)21-14(9)22;1-20-21-13-7-12(11(15)6-10(13)14(17)19)18-9-4-2-8(16)3-5-9/h2-5,10-13,16,35H,6-9,14-15H2,1H3,(H,28,32)(H3,27,29,30,31);5-10,12H,3-4H2,1-2H3,(H,21,26)(H2,22,23,24,25);3-4,7-11,17,22H,5-6,12-13H2,1-2H3,(H,21,23);1-6H,7H2,(H2,19,20,24)(H,21,22,23);6-9,18H,2-5,16H2,1H3,(H2,17,19).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine has a molecular weight of 1866.48 g/mol, XLogP of 14.70, 29 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-5-chloro-2-methylperoxybenzamide;2-[[1-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl-methylamino]ethanol;2-N-cyclopropyl-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine;1-[(2,6-difluorophenyl)methyl]-3-(1,3-dioxoisoindol-5-yl)urea;N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 159996676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).