1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C25H30N8O3S — CID 59268755

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2nc1OCCCN(C)C
InChIInChI=1S/C25H30N8O3S/c1-33(2)12-7-13-36-23-20(35-3)14-19-21(28-16-29-22(19)31-23)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29,31)(H2,27,30,32,34)
InChIKeyLWLKZGOQVVVWQY-UHFFFAOYSA-N
MW522.64 g/mol
LogP4.12
Rot. Bonds12

About 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268755) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[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]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268755
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2nc1OCCCN(C)C
InChIInChI=1S/C25H30N8O3S/c1-33(2)12-7-13-36-23-20(35-3)14-19-21(28-16-29-22(19)31-23)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29,31)(H2,27,30,32,34)
InChIKeyLWLKZGOQVVVWQY-UHFFFAOYSA-N
XLogP4.12
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-6-methoxypyrido[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]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268755) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[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]-6-methoxypyrido[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]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2nc1OCCCN(C)C.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is LWLKZGOQVVVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-33(2)12-7-13-36-23-20(35-3)14-19-21(28-16-29-22(19)31-23)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29,31)(H2,27,30,32,34).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 522.64 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).