4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid

C30H35ClN6O4 — CID 174048639

About 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid

4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 174048639) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid
• PubChem CID: 174048639
• Molecular Formula: C30H35ClN6O4
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.24
• IUPAC Name: 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid
• SMILES: CN(CCNC(=O)C=CC(=O)O)c1nc(OCC2CCCN2C)nc2c1CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C30H35ClN6O4/c1-35-15-5-8-21(35)19-41-30-33-24-18-37(25-10-4-7-20-6-3-9-23(31)28(20)25)16-13-22(24)29(34-30)36(2)17-14-32-26(38)11-12-27(39)40/h3-4,6-7,9-12,21H,5,8,13-19H2,1-2H3,(H,32,38)(H,39,40)
• InChIKey: KMQSHORMVCAPOT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid (CID 174048639) is 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid is CN(CCNC(=O)C=CC(=O)O)c1nc(OCC2CCCN2C)nc2c1CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid?

The InChIKey is KMQSHORMVCAPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-35-15-5-8-21(35)19-41-30-33-24-18-37(25-10-4-7-20-6-3-9-23(31)28(20)25)16-13-22(24)29(34-30)36(2)17-14-32-26(38)11-12-27(39)40/h3-4,6-7,9-12,21H,5,8,13-19H2,1-2H3,(H,32,38)(H,39,40).

What are the key properties of 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid?

4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 579.10 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 174048639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).