4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

C31H34N6O3 — CID 178076805

About 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (PubChem CID 178076805) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• PubChem CID: 178076805
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4cc(OC)cc5ccccc45)c3C#N)C2)C1
• InChI: InChI=1S/C31H34N6O3/c1-4-27(38)37-19-31(20-37)11-13-36(18-31)29-26(16-32)28(33-30(34-29)40-17-22-9-7-12-35(22)2)25-15-23(39-3)14-21-8-5-6-10-24(21)25/h4-6,8,10,14-15,22H,1,7,9,11-13,17-20H2,2-3H3/t22-/m0/s1
• InChIKey: LIJQZUUQMXZHKM-QFIPXVFZSA-N
• XLogP: 3.87
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (CID 178076805) is 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4cc(OC)cc5ccccc45)c3C#N)C2)C1.

What is the InChIKey of 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The InChIKey is LIJQZUUQMXZHKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-27(38)37-19-31(20-37)11-13-36(18-31)29-26(16-32)28(33-30(34-29)40-17-22-9-7-12-35(22)2)25-15-23(39-3)14-21-8-5-6-10-24(21)25/h4-6,8,10,14-15,22H,1,7,9,11-13,17-20H2,2-3H3/t22-/m0/s1.

What are the key properties of 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 538.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 178076805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).