5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one

C25H18F3N5O — CID 58154969

IUPAC5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one
SMILESO=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C25H18F3N5O/c26-25(27,28)20-14-31-23(32-17-7-6-15-11-18(34)12-16(15)10-17)13-22(20)33-21-5-2-1-4-19(21)24-29-8-3-9-30-24/h1-10,13-14H,11-12H2,(H2,31,32,33)
InChIKeyDHMZSMRVIAMCRL-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.71
Rot. Bonds5

About 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one

5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one (PubChem CID 58154969) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one
PubChem CID58154969
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one
SMILESO=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C25H18F3N5O/c26-25(27,28)20-14-31-23(32-17-7-6-15-11-18(34)12-16(15)10-17)13-22(20)33-21-5-2-1-4-19(21)24-29-8-3-9-30-24/h1-10,13-14H,11-12H2,(H2,31,32,33)
InChIKeyDHMZSMRVIAMCRL-UHFFFAOYSA-N
XLogP5.71
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[4-(3,3-difluoro-1-methylpiperidin-4-yl)phenyl]amino}-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 25218657
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
2-({4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl}amino)-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 25218653
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
2-amino-4-phenyl-8-(2-(pyridin-4-yl)ethylamino)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46888823
2-amino-4-phenyl-8-(2-(pyridin-2-yl)ethylamino)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46888824
8-(2,3-dihydro-1H-inden-5-yl)-5-oxo-2-[3-(piperidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 44453170
US10266549, Example 301
CID 118905513
2-(2-(2-(2-((1,2,3,4-Tetrahydroisoquinolin-6-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60149002
2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one?
The IUPAC name of 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one (CID 58154969) is 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one.
What is the SMILES notation for 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one?
The canonical SMILES for 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one is O=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1.
What is the InChIKey of 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one?
The InChIKey is DHMZSMRVIAMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c26-25(27,28)20-14-31-23(32-17-7-6-15-11-18(34)12-16(15)10-17)13-22(20)33-21-5-2-1-4-19(21)24-29-8-3-9-30-24/h1-10,13-14H,11-12H2,(H2,31,32,33).
What are the key properties of 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one?
5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one has a molecular weight of 461.45 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one is sourced from PubChem (CID 58154969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).