N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C96H100ClN21O14 — CID 158453215

About N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 158453215) has the molecular formula C96H100ClN21O14 and a molecular weight of 1807.44 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
• PubChem CID: 158453215
• Molecular Formula: C96H100ClN21O14
• Molecular Weight: 1807.44 g/mol
• Exact Mass: 1805.74
• IUPAC Name: N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
• SMILES: COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCCNC(=O)OC(C)(C)C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCN)c4)c3n2)cc(OC)c1OC.COc1ccc(C)c(Nc2ncc3ccn(-c4ccc(C(=O)O)cc4)c3n2)c1.COc1ccc(Nc2ncc3ccn(-c4ccc(Cl)nc4)c3n2)c(C)c1
• InChI: InChI=1S/C31H38N6O6.C25H28N6O4.C21H18N4O3.C19H16ClN5O/c1-31(2,3)43-30(39)33-14-8-7-13-32-28(38)20-10-9-11-23(16-20)37-15-12-21-19-34-29(36-27(21)37)35-22-17-24(40-4)26(42-6)25(18-22)41-5;1-33-20-13-18(14-21(34-2)23(20)35-3)29-25-28-15-17-7-10-31(24(17)30-25)19-6-4-5-16(11-19)12-22(32)27-9-8-26;1-13-3-8-17(28-2)11-18(13)23-21-22-12-15-9-10-25(19(15)24-21)16-6-4-14(5-7-16)20(26)27;1-12-9-15(26-2)4-5-16(12)23-19-22-10-13-7-8-25(18(13)24-19)14-3-6-17(20)21-11-14/h9-12,15-19H,7-8,13-14H2,1-6H3,(H,32,38)(H,33,39)(H,34,35,36);4-7,10-11,13-15H,8-9,12,26H2,1-3H3,(H,27,32)(H,28,29,30);3-12H,1-2H3,(H,26,27)(H,22,23,24);3-11H,1-2H3,(H,22,23,24)
• InChIKey: HEGGJPSNFQLBBO-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 417.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.44
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The IUPAC name of N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 158453215) is N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCCNC(=O)OC(C)(C)C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCN)c4)c3n2)cc(OC)c1OC.COc1ccc(C)c(Nc2ncc3ccn(-c4ccc(C(=O)O)cc4)c3n2)c1.COc1ccc(Nc2ncc3ccn(-c4ccc(Cl)nc4)c3n2)c(C)c1.

What is the InChIKey of N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The InChIKey is HEGGJPSNFQLBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6.C25H28N6O4.C21H18N4O3.C19H16ClN5O/c1-31(2,3)43-30(39)33-14-8-7-13-32-28(38)20-10-9-11-23(16-20)37-15-12-21-19-34-29(36-27(21)37)35-22-17-24(40-4)26(42-6)25(18-22)41-5;1-33-20-13-18(14-21(34-2)23(20)35-3)29-25-28-15-17-7-10-31(24(17)30-25)19-6-4-5-16(11-19)12-22(32)27-9-8-26;1-13-3-8-17(28-2)11-18(13)23-21-22-12-15-9-10-25(19(15)24-21)16-6-4-14(5-7-16)20(26)27;1-12-9-15(26-2)4-5-16(12)23-19-22-10-13-7-8-25(18(13)24-19)14-3-6-17(20)21-11-14/h9-12,15-19H,7-8,13-14H2,1-6H3,(H,32,38)(H,33,39)(H,34,35,36);4-7,10-11,13-15H,8-9,12,26H2,1-3H3,(H,27,32)(H,28,29,30);3-12H,1-2H3,(H,26,27)(H,22,23,24);3-11H,1-2H3,(H,22,23,24).

What are the key properties of N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 1807.44 g/mol, XLogP of 16.74, 31 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;tert-butyl N-[4-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butyl]carbamate;7-(6-chloro-3-pyridinyl)-N-(4-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;4-[2-(5-methoxy-2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 158453215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).