1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea

C26H27F3N8O4 — CID 68560080

IUPAC1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCCCNCCOc1ncc(NC(=O)Nc2ccc(-n3ccc(=O)c4c(N)ncnc43)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3N8O4/c1-40-11-2-8-31-9-12-41-24-19(26(27,28)29)13-17(14-32-24)36-25(39)35-16-3-5-18(6-4-16)37-10-7-20(38)21-22(30)33-15-34-23(21)37/h3-7,10,13-15,31H,2,8-9,11-12H2,1H3,(H2,30,33,34)(H2,35,36,39)
InChIKeyKTDKNJAMUDLAKH-UHFFFAOYSA-N
MW572.55 g/mol
LogP3.43
Rot. Bonds11

About 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 68560080) has the molecular formula C26H27F3N8O4 and a molecular weight of 572.55 g/mol. Its IUPAC name is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID68560080
Molecular FormulaC26H27F3N8O4
Molecular Weight572.55 g/mol
Exact Mass572.21
IUPAC Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCCCNCCOc1ncc(NC(=O)Nc2ccc(-n3ccc(=O)c4c(N)ncnc43)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3N8O4/c1-40-11-2-8-31-9-12-41-24-19(26(27,28)29)13-17(14-32-24)36-25(39)35-16-3-5-18(6-4-16)37-10-7-20(38)21-22(30)33-15-34-23(21)37/h3-7,10,13-15,31H,2,8-9,11-12H2,1H3,(H2,30,33,34)(H2,35,36,39)
InChIKeyKTDKNJAMUDLAKH-UHFFFAOYSA-N
XLogP3.43
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
CID 11178601
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,4-difluorophenyl)urea
CID 11395695
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2-fluorophenyl)urea
CID 11406634
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea
CID 11385235
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 11569537
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
4-amino-8-phenylpyrido[2,3-d]pyrimidin-5-one
CID 68561547
4-amino-8-(4-nitrosophenyl)pyrido[2,3-d]pyrimidin-5-one
CID 143128155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea (CID 68560080) is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea is COCCCNCCOc1ncc(NC(=O)Nc2ccc(-n3ccc(=O)c4c(N)ncnc43)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is KTDKNJAMUDLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O4/c1-40-11-2-8-31-9-12-41-24-19(26(27,28)29)13-17(14-32-24)36-25(39)35-16-3-5-18(6-4-16)37-10-7-20(38)21-22(30)33-15-34-23(21)37/h3-7,10,13-15,31H,2,8-9,11-12H2,1H3,(H2,30,33,34)(H2,35,36,39).
What are the key properties of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 572.55 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 68560080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).