tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline

C98H106Cl3N27O5S2 — CID 158345216

About tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline

tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline (PubChem CID 158345216) has the molecular formula C98H106Cl3N27O5S2 and a molecular weight of 1912.60 g/mol. Its IUPAC name is tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline.

Molecular Properties

• Compound Name: tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline
• PubChem CID: 158345216
• Molecular Formula: C98H106Cl3N27O5S2
• Molecular Weight: 1912.60 g/mol
• Exact Mass: 1909.74
• IUPAC Name: tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline
• SMILES: CNc1ccc(OC)cn1.CNc1ccc(SC)cc1.CNc1ccc2c(c1)CCO2.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)nc1.CSc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc[nH]c2n1.Nc1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H16N4O.C15H16N4S.C14H15N5O.C9H11NO.C8H9NO.C8H11NS.3C7H6ClN3.C7H10N2O/c1-10-18-15-13(5-7-17-15)16(19-10)20(2)12-3-4-14-11(9-12)6-8-21-14;1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-9-17-13-11(6-7-15-13)14(18-9)19(2)12-5-4-10(20-3)8-16-12;1-10-8-2-3-9-7(6-8)4-5-11-9;9-7-1-2-8-6(5-7)3-4-10-8;1-9-7-3-5-8(10-2)6-4-7;3*1-4-10-6(8)5-2-3-9-7(5)11-4;1-8-7-4-3-6(10-2)5-9-7/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19);4-9H,1-3H3,(H,16,17,18);4-8H,1-3H3,(H,15,17,18);2-3,6,10H,4-5H2,1H3;1-2,5H,3-4,9H2;3-6,9H,1-2H3;3*2-3H,1H3,(H,9,10,11);3-5H,1-2H3,(H,8,9)
• InChIKey: GRQMTOKPNODHTP-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 393.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.60
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline?

The IUPAC name of tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline (CID 158345216) is tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline.

What is the SMILES notation for tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline?

The canonical SMILES for tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline is CNc1ccc(OC)cn1.CNc1ccc(SC)cc1.CNc1ccc2c(c1)CCO2.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)nc1.CSc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc[nH]c2n1.Nc1ccc2c(c1)CCO2.

What is the InChIKey of tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline?

The InChIKey is GRQMTOKPNODHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C15H16N4S.C14H15N5O.C9H11NO.C8H9NO.C8H11NS.3C7H6ClN3.C7H10N2O/c1-10-18-15-13(5-7-17-15)16(19-10)20(2)12-3-4-14-11(9-12)6-8-21-14;1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-9-17-13-11(6-7-15-13)14(18-9)19(2)12-5-4-10(20-3)8-16-12;1-10-8-2-3-9-7(6-8)4-5-11-9;9-7-1-2-8-6(5-7)3-4-10-8;1-9-7-3-5-8(10-2)6-4-7;3*1-4-10-6(8)5-2-3-9-7(5)11-4;1-8-7-4-3-6(10-2)5-9-7/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19);4-9H,1-3H3,(H,16,17,18);4-8H,1-3H3,(H,15,17,18);2-3,6,10H,4-5H2,1H3;1-2,5H,3-4,9H2;3-6,9H,1-2H3;3*2-3H,1H3,(H,9,10,11);3-5H,1-2H3,(H,8,9).

What are the key properties of tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline?

tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline has a molecular weight of 1912.60 g/mol, XLogP of 21.37, 13 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine);2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N,2-dimethyl-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-methoxy-N-methylpyridin-2-amine;N-(5-methoxy-2-pyridinyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine;N-methyl-4-methylsulfanylaniline is sourced from PubChem (CID 158345216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).