1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C26H28N8O2S — CID 59268717

IUPAC1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c(C#N)cnc2n1
InChIInChI=1S/C26H28N8O2S/c1-34(2)13-6-14-36-22-10-9-21-23(18(15-27)16-29-24(21)32-22)28-12-11-20-17-30-26(37-20)33-25(35)31-19-7-4-3-5-8-19/h3-5,7-10,16-17H,6,11-14H2,1-2H3,(H,28,29,32)(H2,30,31,33,35)
InChIKeyGJKKHOPJBGUCPO-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.59
Rot. Bonds11

About 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268717) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268717
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c(C#N)cnc2n1
InChIInChI=1S/C26H28N8O2S/c1-34(2)13-6-14-36-22-10-9-21-23(18(15-27)16-29-24(21)32-22)28-12-11-20-17-30-26(37-20)33-25(35)31-19-7-4-3-5-8-19/h3-5,7-10,16-17H,6,11-14H2,1-2H3,(H,28,29,32)(H2,30,31,33,35)
InChIKeyGJKKHOPJBGUCPO-UHFFFAOYSA-N
XLogP4.59
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268717) is 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c(C#N)cnc2n1.
What is the InChIKey of 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is GJKKHOPJBGUCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-34(2)13-6-14-36-22-10-9-21-23(18(15-27)16-29-24(21)32-22)28-12-11-20-17-30-26(37-20)33-25(35)31-19-7-4-3-5-8-19/h3-5,7-10,16-17H,6,11-14H2,1-2H3,(H,28,29,32)(H2,30,31,33,35).
What are the key properties of 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 516.63 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).