[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone

C25H19FN6O2 — CID 10226096

IUPAC[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C25H19FN6O2/c26-19-10-8-18(9-11-19)22-23(32(31-30-22)24(33)21-7-4-16-34-21)20-13-15-28-25(29-20)27-14-12-17-5-2-1-3-6-17/h1-11,13,15-16H,12,14H2,(H,27,28,29)
InChIKeyNTMQJTFTOOSEMQ-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.48
Rot. Bonds7

About [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone

[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 10226096) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
PubChem CID10226096
Molecular FormulaC25H19FN6O2
Molecular Weight454.47 g/mol
Exact Mass454.16
IUPAC Name[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C25H19FN6O2/c26-19-10-8-18(9-11-19)22-23(32(31-30-22)24(33)21-7-4-16-34-21)20-13-15-28-25(29-20)27-14-12-17-5-2-1-3-6-17/h1-11,13,15-16H,12,14H2,(H,27,28,29)
InChIKeyNTMQJTFTOOSEMQ-UHFFFAOYSA-N
XLogP4.48
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
CID 10278574
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
CID 10275880
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(oxolan-2-yl)methanone
CID 10139304
4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 10181225
N-[2-(4-aminophenyl)ethyl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;molecular hydrogen
CID 157054344
N-(4-fluorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307799
4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 70104293
[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112953780
[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 57463092
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 145437326
6-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]hexan-1-ol
CID 58541626
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 23449918

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone (CID 10226096) is [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1.
What is the InChIKey of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is NTMQJTFTOOSEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c26-19-10-8-18(9-11-19)22-23(32(31-30-22)24(33)21-7-4-16-34-21)20-13-15-28-25(29-20)27-14-12-17-5-2-1-3-6-17/h1-11,13,15-16H,12,14H2,(H,27,28,29).
What are the key properties of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone?
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 454.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 10226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).