1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea

C32H37N7O3S — CID 170430911

About 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea (PubChem CID 170430911) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea
• PubChem CID: 170430911
• Molecular Formula: C32H37N7O3S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.27
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea
• SMILES: CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(CN(C)C)cc1
• InChI: InChI=1S/C32H37N7O3S/c1-32(2,3)27-18-28(39(37-27)21-9-7-20(8-10-21)19-38(4)5)35-31(41)34-24-13-11-22(17-26(24)43-6)42-25-15-16-33-30-23(25)12-14-29(40)36-30/h7-11,13,15-18H,12,14,19H2,1-6H3,(H,33,36,40)(H2,34,35,41)
• InChIKey: PBLIJQHKIGWSAF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea (CID 170430911) is 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea is CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(CN(C)C)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

The InChIKey is PBLIJQHKIGWSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-32(2,3)27-18-28(39(37-27)21-9-7-20(8-10-21)19-38(4)5)35-31(41)34-24-13-11-22(17-26(24)43-6)42-25-15-16-33-30-23(25)12-14-29(40)36-30/h7-11,13,15-18H,12,14,19H2,1-6H3,(H,33,36,40)(H2,34,35,41).

What are the key properties of 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea?

1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea has a molecular weight of 599.76 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 170430911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).