1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile

C31H36N6O2 — CID 166141760

About 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile

1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile (PubChem CID 166141760) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• PubChem CID: 166141760
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• SMILES: Cc1cccc2cccc(C(=O)N3Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCCC(C#N)C5)c4C3)c12
• InChI: InChI=1S/C31H36N6O2/c1-21-7-4-9-23-10-5-11-24(27(21)23)29(38)37-17-25-26(18-37)33-30(39-20-31(12-13-31)19-35(2)3)34-28(25)36-14-6-8-22(15-32)16-36/h4-5,7,9-11,22H,6,8,12-14,16-20H2,1-3H3
• InChIKey: ZVIORIAPYQHHKM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile?

The IUPAC name of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile (CID 166141760) is 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile.

What is the SMILES notation for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile?

The canonical SMILES for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile is Cc1cccc2cccc(C(=O)N3Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCCC(C#N)C5)c4C3)c12.

What is the InChIKey of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile?

The InChIKey is ZVIORIAPYQHHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-21-7-4-9-23-10-5-11-24(27(21)23)29(38)37-17-25-26(18-37)33-30(39-20-31(12-13-31)19-35(2)3)34-28(25)36-14-6-8-22(15-32)16-36/h4-5,7,9-11,22H,6,8,12-14,16-20H2,1-3H3.

What are the key properties of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile?

1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile has a molecular weight of 524.67 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 166141760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).