6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one

C33H36N8O3 — CID 118722848

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one (PubChem CID 118722848) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one
• PubChem CID: 118722848
• Molecular Formula: C33H36N8O3
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C33H36N8O3/c1-37(2)31-17-22-10-11-41(32(43)26(22)19-35-31)29-7-5-6-25(27(29)21-42)23-16-28(33(44)39(4)20-23)36-30-9-8-24(18-34-30)40-14-12-38(3)13-15-40/h5-11,16-20,42H,12-15,21H2,1-4H3,(H,34,36)
• InChIKey: MTMDQIGYIOXORW-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one (CID 118722848) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one?

The InChIKey is MTMDQIGYIOXORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-37(2)31-17-22-10-11-41(32(43)26(22)19-35-31)29-7-5-6-25(27(29)21-42)23-16-28(33(44)39(4)20-23)36-30-9-8-24(18-34-30)40-14-12-38(3)13-15-40/h5-11,16-20,42H,12-15,21H2,1-4H3,(H,34,36).

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one has a molecular weight of 592.70 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 118722848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).