N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one

C90H88N20O12S — CID 161103376

IUPACN-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one
SMILESCCOCCCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc5c4CC(=O)CC5)c3n2)cc(OC)c1OC.COc1ccc(C)c(Nc2ncc3ccn(-c4ncccc4[N+](=O)[O-])c3n2)c1.CSc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIInChI=1S/C28H33N5O5.C25H24N4O4.C19H16N6O3.C18H15N5S/c1-5-38-13-7-11-29-25(34)15-19-8-6-9-22(14-19)33-12-10-20-18-30-28(32-27(20)33)31-21-16-23(35-2)26(37-4)24(17-21)36-3;1-31-21-11-17(12-22(32-2)23(21)33-3)27-25-26-14-16-9-10-29(24(16)28-25)20-6-4-5-15-7-8-18(30)13-19(15)20;1-12-5-6-14(28-2)10-15(12)22-19-21-11-13-7-9-24(17(13)23-19)18-16(25(26)27)4-3-8-20-18;1-24-15-6-4-5-14(11-15)21-18-20-12-13-8-10-23(17(13)22-18)16-7-2-3-9-19-16/h6,8-10,12,14,16-18H,5,7,11,13,15H2,1-4H3,(H,29,34)(H,30,31,32);4-6,9-12,14H,7-8,13H2,1-3H3,(H,26,27,28);3-11H,1-2H3,(H,21,22,23);2-12H,1H3,(H,20,21,22)
InChIKeyUISNUDVURGXIGX-UHFFFAOYSA-N
MW1673.89 g/mol
LogP16.59
Rot. Bonds28

About N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one

N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 161103376) has the molecular formula C90H88N20O12S and a molecular weight of 1673.89 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one
PubChem CID161103376
Molecular FormulaC90H88N20O12S
Molecular Weight1673.89 g/mol
Exact Mass1672.66
IUPAC NameN-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one
SMILESCCOCCCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc5c4CC(=O)CC5)c3n2)cc(OC)c1OC.COc1ccc(C)c(Nc2ncc3ccn(-c4ncccc4[N+](=O)[O-])c3n2)c1.CSc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIInChI=1S/C28H33N5O5.C25H24N4O4.C19H16N6O3.C18H15N5S/c1-5-38-13-7-11-29-25(34)15-19-8-6-9-22(14-19)33-12-10-20-18-30-28(32-27(20)33)31-21-16-23(35-2)26(37-4)24(17-21)36-3;1-31-21-11-17(12-22(32-2)23(21)33-3)27-25-26-14-16-9-10-29(24(16)28-25)20-6-4-5-15-7-8-18(30)13-19(15)20;1-12-5-6-14(28-2)10-15(12)22-19-21-11-13-7-9-24(17(13)23-19)18-16(25(26)27)4-3-8-20-18;1-24-15-6-4-5-14(11-15)21-18-20-12-13-8-10-23(17(13)22-18)16-7-2-3-9-19-16/h6,8-10,12,14,16-18H,5,7,11,13,15H2,1-4H3,(H,29,34)(H,30,31,32);4-6,9-12,14H,7-8,13H2,1-3H3,(H,26,27,28);3-11H,1-2H3,(H,21,22,23);2-12H,1H3,(H,20,21,22)
InChIKeyUISNUDVURGXIGX-UHFFFAOYSA-N
XLogP16.59
TPSA359.89 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.89
LogP ≤ 516.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one with MolForge

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Related Compounds

7-(2-chloro-4-pyridinyl)-N-(5-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(5-ethoxy-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-(4-methylsulfanylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-methyl-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;7-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 159833761
N-(5-butoxy-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-cyclobutyl-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-cycloheptyloxy-2-methylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-naphthalen-1-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-2-yl-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 161154311
N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;N-cyclobutyl-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;7-pyridin-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one
CID 160677643
N-[5-(cyclopropylmethoxy)-2-methylphenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-(2-ethenylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-hydroxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 161329845
N-(2-acetamidoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(3-aminopropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-(2-propan-2-ylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;7-pyridin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 162253106

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one (CID 161103376) is N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one is CCOCCCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc5c4CC(=O)CC5)c3n2)cc(OC)c1OC.COc1ccc(C)c(Nc2ncc3ccn(-c4ncccc4[N+](=O)[O-])c3n2)c1.CSc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is UISNUDVURGXIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5.C25H24N4O4.C19H16N6O3.C18H15N5S/c1-5-38-13-7-11-29-25(34)15-19-8-6-9-22(14-19)33-12-10-20-18-30-28(32-27(20)33)31-21-16-23(35-2)26(37-4)24(17-21)36-3;1-31-21-11-17(12-22(32-2)23(21)33-3)27-25-26-14-16-9-10-29(24(16)28-25)20-6-4-5-15-7-8-18(30)13-19(15)20;1-12-5-6-14(28-2)10-15(12)22-19-21-11-13-7-9-24(17(13)23-19)18-16(25(26)27)4-3-8-20-18;1-24-15-6-4-5-14(11-15)21-18-20-12-13-8-10-23(17(13)22-18)16-7-2-3-9-19-16/h6,8-10,12,14,16-18H,5,7,11,13,15H2,1-4H3,(H,29,34)(H,30,31,32);4-6,9-12,14H,7-8,13H2,1-3H3,(H,26,27,28);3-11H,1-2H3,(H,21,22,23);2-12H,1H3,(H,20,21,22).
What are the key properties of N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one?
N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 1673.89 g/mol, XLogP of 16.59, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(5-methoxy-2-methylphenyl)-7-(3-nitro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;8-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 161103376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).