N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

C109H108N30O7S — CID 165098272

About N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine (PubChem CID 165098272) has the molecular formula C109H108N30O7S and a molecular weight of 1982.33 g/mol. Its IUPAC name is N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine.

Molecular Properties

• Compound Name: N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• PubChem CID: 165098272
• Molecular Formula: C109H108N30O7S
• Molecular Weight: 1982.33 g/mol
• Exact Mass: 1980.87
• IUPAC Name: N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• SMILES: Cc1cc2c(NC3CCCc4ncncc43)ncnc2[nH]1.Cc1cc2c(NC3COCc4ccccc43)ncnc2[nH]1.Cc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@@H]3CCOc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@@H]3COc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@H]3CCOc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@H]3COc4ccccc43)ncnc2[nH]1
• InChI: InChI=1S/C16H16N4O2S.3C16H16N4O.C15H16N6.2C15H14N4O/c1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14;1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-21-7-11-4-2-3-5-12(11)14;2*1-10-8-12-15(19-10)17-9-18-16(12)20-13-6-7-21-14-5-3-2-4-11(13)14;1-9-5-10-14(20-9)18-8-19-15(10)21-13-4-2-3-12-11(13)6-16-7-17-12;2*1-9-6-11-14(18-9)16-8-17-15(11)19-12-7-20-13-5-3-2-4-10(12)13/h2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);2*2-5,8-9,13H,6-7H2,1H3,(H2,17,18,19,20);5-8,13H,2-4H2,1H3,(H2,18,19,20,21);2*2-6,8,12H,7H2,1H3,(H2,16,17,18,19)/t;;2*13-;;2*12-/m..10.10/s1
• InChIKey: XWSFQSOUUOCOEF-YGFDKGIHSA-N
• XLogP: 19.87
• TPSA: 481.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.33
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine?

The IUPAC name of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine (CID 165098272) is N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine.

What is the SMILES notation for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine?

The canonical SMILES for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine is Cc1cc2c(NC3CCCc4ncncc43)ncnc2[nH]1.Cc1cc2c(NC3COCc4ccccc43)ncnc2[nH]1.Cc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@@H]3CCOc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@@H]3COc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@H]3CCOc4ccccc43)ncnc2[nH]1.Cc1cc2c(N[C@H]3COc4ccccc43)ncnc2[nH]1.

What is the InChIKey of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine?

The InChIKey is XWSFQSOUUOCOEF-YGFDKGIHSA-N. The full InChI is InChI=1S/C16H16N4O2S.3C16H16N4O.C15H16N6.2C15H14N4O/c1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14;1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-21-7-11-4-2-3-5-12(11)14;2*1-10-8-12-15(19-10)17-9-18-16(12)20-13-6-7-21-14-5-3-2-4-11(13)14;1-9-5-10-14(20-9)18-8-19-15(10)21-13-4-2-3-12-11(13)6-16-7-17-12;2*1-9-6-11-14(18-9)16-8-17-15(11)19-12-7-20-13-5-3-2-4-10(12)13/h2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20);2*2-5,8-9,13H,6-7H2,1H3,(H2,17,18,19,20);5-8,13H,2-4H2,1H3,(H2,18,19,20,21);2*2-6,8,12H,7H2,1H3,(H2,16,17,18,19)/t;;2*13-;;2*12-/m..10.10/s1.

What are the key properties of N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine?

N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine has a molecular weight of 1982.33 g/mol, XLogP of 19.87, 14 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine is sourced from PubChem (CID 165098272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).