1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea

C33H35ClN8O2 — CID 58396767

About 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 58396767) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 58396767
• Molecular Formula: C33H35ClN8O2
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.26
• IUPAC Name: 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c3ccccc23)n1
• InChI: InChI=1S/C33H35ClN8O2/c1-5-30-36-21-37-31(40-30)25-12-8-17-35-32(25)44-29-16-14-26(23-10-6-7-11-24(23)29)38-33(43)39-27-20-22(34)13-15-28(27)42(4)19-9-18-41(2)3/h6-8,10-17,20-21H,5,9,18-19H2,1-4H3,(H2,38,39,43)
• InChIKey: BVUPLDZSCCLLKH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.15
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea (CID 58396767) is 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea is CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c3ccccc23)n1.

What is the InChIKey of 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is BVUPLDZSCCLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O2/c1-5-30-36-21-37-31(40-30)25-12-8-17-35-32(25)44-29-16-14-26(23-10-6-7-11-24(23)29)38-33(43)39-27-20-22(34)13-15-28(27)42(4)19-9-18-41(2)3/h6-8,10-17,20-21H,5,9,18-19H2,1-4H3,(H2,38,39,43).

What are the key properties of 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 611.15 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 58396767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).