N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C42H38N12O3S2 — CID 161497866

About N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 161497866) has the molecular formula C42H38N12O3S2 and a molecular weight of 822.98 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 161497866
• Molecular Formula: C42H38N12O3S2
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.26
• IUPAC Name: N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: Cc1nc(C)c(C(=O)N2Cc3ncnc(Nc4cnc5ccccc5c4)c3C2)s1.Cc1nc(C)c(C(=O)O)s1.c1ccc2ncc(Nc3ncnc4c3CNC4)cc2c1
• InChI: InChI=1S/C21H18N6OS.C15H13N5.C6H7NO2S/c1-12-19(29-13(2)25-12)21(28)27-9-16-18(10-27)23-11-24-20(16)26-15-7-14-5-3-4-6-17(14)22-8-15;1-2-4-13-10(3-1)5-11(6-17-13)20-15-12-7-16-8-14(12)18-9-19-15;1-3-5(6(8)9)10-4(2)7-3/h3-8,11H,9-10H2,1-2H3,(H,23,24,26);1-6,9,16H,7-8H2,(H,18,19,20);1-2H3,(H,8,9)
• InChIKey: WGLITTICAOUYKD-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 196.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 161497866) is N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is Cc1nc(C)c(C(=O)N2Cc3ncnc(Nc4cnc5ccccc5c4)c3C2)s1.Cc1nc(C)c(C(=O)O)s1.c1ccc2ncc(Nc3ncnc4c3CNC4)cc2c1.

What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The InChIKey is WGLITTICAOUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS.C15H13N5.C6H7NO2S/c1-12-19(29-13(2)25-12)21(28)27-9-16-18(10-27)23-11-24-20(16)26-15-7-14-5-3-4-6-17(14)22-8-15;1-2-4-13-10(3-1)5-11(6-17-13)20-15-12-7-16-8-14(12)18-9-19-15;1-3-5(6(8)9)10-4(2)7-3/h3-8,11H,9-10H2,1-2H3,(H,23,24,26);1-6,9,16H,7-8H2,(H,18,19,20);1-2H3,(H,8,9).

What are the key properties of N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 822.98 g/mol, XLogP of 7.83, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)quinolin-3-amine;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 161497866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).