1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C24H28N8O2S — CID 59268662

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2n1
InChIInChI=1S/C24H28N8O2S/c1-32(2)13-6-14-34-20-10-9-19-21(27-16-28-22(19)30-20)25-12-11-18-15-26-24(35-18)31-23(33)29-17-7-4-3-5-8-17/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,27,28,30)(H2,26,29,31,33)
InChIKeyWGSDJLWKHNWMQA-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.11
Rot. Bonds11

About 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268662) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268662
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2n1
InChIInChI=1S/C24H28N8O2S/c1-32(2)13-6-14-34-20-10-9-19-21(27-16-28-22(19)30-20)25-12-11-18-15-26-24(35-18)31-23(33)29-17-7-4-3-5-8-17/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,27,28,30)(H2,26,29,31,33)
InChIKeyWGSDJLWKHNWMQA-UHFFFAOYSA-N
XLogP4.11
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.11
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-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268662) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2n1.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is WGSDJLWKHNWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-32(2)13-6-14-34-20-10-9-19-21(27-16-28-22(19)30-20)25-12-11-18-15-26-24(35-18)31-23(33)29-17-7-4-3-5-8-17/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,27,28,30)(H2,26,29,31,33).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 492.61 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).