N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine

C52H58N14O2S — CID 165029602

About N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine

N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 165029602) has the molecular formula C52H58N14O2S and a molecular weight of 943.20 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-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)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine
• PubChem CID: 165029602
• Molecular Formula: C52H58N14O2S
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.46
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine
• SMILES: Cc1c[nH]c2ncnc(NC3CCN(C)c4ccccc43)c12.Cc1c[nH]c2ncnc(NC3CCN(Cc4ccccc4)CC3)c12.Cc1c[nH]c2ncnc(NC3CS(=O)(=O)Cc4ccccc43)c12
• InChI: InChI=1S/C19H23N5.C17H19N5.C16H16N4O2S/c1-14-11-20-18-17(14)19(22-13-21-18)23-16-7-9-24(10-8-16)12-15-5-3-2-4-6-15;1-11-9-18-16-15(11)17(20-10-19-16)21-13-7-8-22(2)14-6-4-3-5-12(13)14;1-10-6-17-15-14(10)16(19-9-18-15)20-13-8-23(21,22)7-11-4-2-3-5-12(11)13/h2-6,11,13,16H,7-10,12H2,1H3,(H2,20,21,22,23);3-6,9-10,13H,7-8H2,1-2H3,(H2,18,19,20,21);2-6,9,13H,7-8H2,1H3,(H2,17,18,19,20)
• InChIKey: MKZJBWTWPUZJSW-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 201.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-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)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine (CID 165029602) is N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-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)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-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)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine is Cc1c[nH]c2ncnc(NC3CCN(C)c4ccccc43)c12.Cc1c[nH]c2ncnc(NC3CCN(Cc4ccccc4)CC3)c12.Cc1c[nH]c2ncnc(NC3CS(=O)(=O)Cc4ccccc43)c12.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

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

What are the key properties of N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine?

N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 943.20 g/mol, XLogP of 8.95, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 165029602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).