N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide

C36H39N9O5 — CID 164756300

About N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 164756300) has the molecular formula C36H39N9O5 and a molecular weight of 677.77 g/mol. Its IUPAC name is N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 164756300
• Molecular Formula: C36H39N9O5
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.31
• IUPAC Name: N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCc5cccnc5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2COC2)CC1C
• InChI: InChI=1S/C36H39N9O5/c1-4-31(47)40-28-16-24(7-8-30(28)44-15-14-43(17-22(44)2)25-20-50-21-25)39-33-36(49)42(3)18-29(41-33)26-9-12-38-34(27(26)19-46)45-13-10-23-6-5-11-37-32(23)35(45)48/h4-9,11-12,16,18,22,25,46H,1,10,13-15,17,19-21H2,2-3H3,(H,39,41)(H,40,47)
• InChIKey: SOLLCENLVYGDLG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 164756300) is N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCc5cccnc5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2COC2)CC1C.

What is the InChIKey of N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is SOLLCENLVYGDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O5/c1-4-31(47)40-28-16-24(7-8-30(28)44-15-14-43(17-22(44)2)25-20-50-21-25)39-33-36(49)42(3)18-29(41-33)26-9-12-38-34(27(26)19-46)45-13-10-23-6-5-11-37-32(23)35(45)48/h4-9,11-12,16,18,22,25,46H,1,10,13-15,17,19-21H2,2-3H3,(H,39,41)(H,40,47).

What are the key properties of N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 677.77 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 164756300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).