4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C32H38N10O3 — CID 166819293

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 166819293) has the molecular formula C32H38N10O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 166819293
• Molecular Formula: C32H38N10O3
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.31
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncnc4c2N(C)C(=O)CC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H38N10O3/c1-4-27(43)42-15-14-40(17-21(42)9-11-33)29-23-10-13-41(31-30-25(35-20-36-31)7-8-28(44)39(30)3)18-26(23)37-32(24(29)16-34)45-19-22-6-5-12-38(22)2/h4,20-22H,1,5-10,12-15,17-19H2,2-3H3/t21-,22-/m0/s1
• InChIKey: JNEREKIORJNSBD-VXKWHMMOSA-N
• XLogP: 1.80
• TPSA: 145.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 166819293) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncnc4c2N(C)C(=O)CC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is JNEREKIORJNSBD-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H38N10O3/c1-4-27(43)42-15-14-40(17-21(42)9-11-33)29-23-10-13-41(31-30-25(35-20-36-31)7-8-28(44)39(30)3)18-26(23)37-32(24(29)16-34)45-19-22-6-5-12-38(22)2/h4,20-22H,1,5-10,12-15,17-19H2,2-3H3/t21-,22-/m0/s1.

What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 610.72 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-6-oxo-7,8-dihydropyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).