2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid

C25H20F3N5O3 — CID 68819126

IUPAC2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)20-4-2-1-3-18(20)19-13-15-14-29-24(32-22(15)31-21(19)23(34)35)30-16-5-7-17(8-6-16)33-9-11-36-12-10-33/h1-8,13-14H,9-12H2,(H,34,35)(H,29,30,31,32)
InChIKeyWBDKEKJYQIIECM-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.99
Rot. Bonds5

About 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid

2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 68819126) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID68819126
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)20-4-2-1-3-18(20)19-13-15-14-29-24(32-22(15)31-21(19)23(34)35)30-16-5-7-17(8-6-16)33-9-11-36-12-10-33/h1-8,13-14H,9-12H2,(H,34,35)(H,29,30,31,32)
InChIKeyWBDKEKJYQIIECM-UHFFFAOYSA-N
XLogP4.99
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-6-(2-methylphenyl)-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11612977
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11444441
5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-7-carboxamide
CID 69033081
5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 177372210
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-phenylpyrimidin-2-amine
CID 174707827
5-chloro-2-N-(6-morpholin-4-yl-3-pyridinyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547346
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
CID 171930495

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid (CID 68819126) is 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)c1nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is WBDKEKJYQIIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-25(27,28)20-4-2-1-3-18(20)19-13-15-14-29-24(32-22(15)31-21(19)23(34)35)30-16-5-7-17(8-6-16)33-9-11-36-12-10-33/h1-8,13-14H,9-12H2,(H,34,35)(H,29,30,31,32).
What are the key properties of 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid?
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 495.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 68819126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).