1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

C33H37N7O4S — CID 170611961

About 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 170611961) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
• PubChem CID: 170611961
• Molecular Formula: C33H37N7O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.26
• IUPAC Name: 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
• SMILES: CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)C)nn1-c1cccc(CN2CCOCC2)c1
• InChI: InChI=1S/C33H37N7O4S/c1-21(2)27-19-30(40(38-27)23-6-4-5-22(17-23)20-39-13-15-43-16-14-39)36-33(42)35-26-9-7-24(18-29(26)45-3)44-28-11-12-34-32-25(28)8-10-31(41)37-32/h4-7,9,11-12,17-19,21H,8,10,13-16,20H2,1-3H3,(H,34,37,41)(H2,35,36,42)
• InChIKey: POANUBIYQPJNRY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?

The IUPAC name of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (CID 170611961) is 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?

The canonical SMILES for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is CSc1cc(Oc2ccnc3c2CCC(=O)N3)ccc1NC(=O)Nc1cc(C(C)C)nn1-c1cccc(CN2CCOCC2)c1.

What is the InChIKey of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?

The InChIKey is POANUBIYQPJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-21(2)27-19-30(40(38-27)23-6-4-5-22(17-23)20-39-13-15-43-16-14-39)36-33(42)35-26-9-7-24(18-29(26)45-3)44-28-11-12-34-32-25(28)8-10-31(41)37-32/h4-7,9,11-12,17-19,21H,8,10,13-16,20H2,1-3H3,(H,34,37,41)(H2,35,36,42).

What are the key properties of 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?

1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 627.77 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[1-[3-(morpholin-4-ylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 170611961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).