N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine

C105H125N31O3S — CID 165050351

About N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine

N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 165050351) has the molecular formula C105H125N31O3S and a molecular weight of 1901.44 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine
• PubChem CID: 165050351
• Molecular Formula: C105H125N31O3S
• Molecular Weight: 1901.44 g/mol
• Exact Mass: 1900.03
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine
• SMILES: CCCCNc1ncnc2[nH]c(-c3ccccc3)cc12.CCCCNc1ncnc2[nH]c(C)cc12.CCCCNc1ncnc2[nH]c(CC)cc12.Cc1cc2c(NC3CCN(C)c4ccccc43)ncnc2[nH]1.Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2[nH]1.Cc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1.c1coc(CNc2ncnc3nc(C4CCC4)[nH]c23)c1
• InChI: InChI=1S/C19H23N5.C17H19N5.C16H16N4O2S.C16H18N4.C14H15N5O.C12H18N4.C11H16N4/c1-14-11-17-18(22-14)20-13-21-19(17)23-16-7-9-24(10-8-16)12-15-5-3-2-4-6-15;1-11-9-13-16(20-11)18-10-19-17(13)21-14-7-8-22(2)15-6-4-3-5-12(14)15;1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14;1-2-3-9-17-15-13-10-14(12-7-5-4-6-8-12)20-16(13)19-11-18-15;1-3-9(4-1)12-18-11-13(16-8-17-14(11)19-12)15-7-10-5-2-6-20-10;1-3-5-6-13-11-10-7-9(4-2)16-12(10)15-8-14-11;1-3-4-5-12-10-9-6-8(2)15-11(9)14-7-13-10/h2-6,11,13,16H,7-10,12H2,1H3,(H2,20,21,22,23);3-6,9-10,14H,7-8H2,1-2H3,(H2,18,19,20,21);2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);4-8,10-11H,2-3,9H2,1H3,(H2,17,18,19,20);2,5-6,8-9H,1,3-4,7H2,(H2,15,16,17,18,19);7-8H,3-6H2,1-2H3,(H2,13,14,15,16);6-7H,3-5H2,1-2H3,(H2,12,13,14,15)
• InChIKey: POHRKANNQPHUJG-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 441.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1901.44
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine (CID 165050351) is N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine is CCCCNc1ncnc2[nH]c(-c3ccccc3)cc12.CCCCNc1ncnc2[nH]c(C)cc12.CCCCNc1ncnc2[nH]c(CC)cc12.Cc1cc2c(NC3CCN(C)c4ccccc43)ncnc2[nH]1.Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2[nH]1.Cc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1.c1coc(CNc2ncnc3nc(C4CCC4)[nH]c23)c1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

The InChIKey is POHRKANNQPHUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5.C17H19N5.C16H16N4O2S.C16H18N4.C14H15N5O.C12H18N4.C11H16N4/c1-14-11-17-18(22-14)20-13-21-19(17)23-16-7-9-24(10-8-16)12-15-5-3-2-4-6-15;1-11-9-13-16(20-11)18-10-19-17(13)21-14-7-8-22(2)15-6-4-3-5-12(14)15;1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14;1-2-3-9-17-15-13-10-14(12-7-5-4-6-8-12)20-16(13)19-11-18-15;1-3-9(4-1)12-18-11-13(16-8-17-14(11)19-12)15-7-10-5-2-6-20-10;1-3-5-6-13-11-10-7-9(4-2)16-12(10)15-8-14-11;1-3-4-5-12-10-9-6-8(2)15-11(9)14-7-13-10/h2-6,11,13,16H,7-10,12H2,1H3,(H2,20,21,22,23);3-6,9-10,14H,7-8H2,1-2H3,(H2,18,19,20,21);2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);4-8,10-11H,2-3,9H2,1H3,(H2,17,18,19,20);2,5-6,8-9H,1,3-4,7H2,(H2,15,16,17,18,19);7-8H,3-6H2,1-2H3,(H2,13,14,15,16);6-7H,3-5H2,1-2H3,(H2,12,13,14,15).

What are the key properties of N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 1901.44 g/mol, XLogP of 20.82, 26 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-butyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;8-cyclobutyl-N-(furan-2-ylmethyl)-7H-purin-6-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 165050351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).