1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H21N7O2 — CID 135361993

IUPAC1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nncc(Nc3ccc(-c4ncco4)cc3)n2)C1
InChIInChI=1S/C20H21N7O2/c1-2-18(28)27-10-3-4-16(13-27)24-20-25-17(12-22-26-20)23-15-7-5-14(6-8-15)19-21-9-11-29-19/h2,5-9,11-12,16H,1,3-4,10,13H2,(H2,23,24,25,26)/t16-/m1/s1
InChIKeyOOXUKXRSNHPQIV-MRXNPFEDSA-N
MW391.44 g/mol
LogP2.86
Rot. Bonds6

About 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135361993) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID135361993
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nncc(Nc3ccc(-c4ncco4)cc3)n2)C1
InChIInChI=1S/C20H21N7O2/c1-2-18(28)27-10-3-4-16(13-27)24-20-25-17(12-22-26-20)23-15-7-5-14(6-8-15)19-21-9-11-29-19/h2,5-9,11-12,16H,1,3-4,10,13H2,(H2,23,24,25,26)/t16-/m1/s1
InChIKeyOOXUKXRSNHPQIV-MRXNPFEDSA-N
XLogP2.86
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
CID 135361308
7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367299
furan-2-yl-[3-[[4-(methylamino)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 50962643
N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide
CID 135361524
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
[4-[[6-carbamoyl-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 135361338
[4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid
CID 135361341
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 135361993) is 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nncc(Nc3ccc(-c4ncco4)cc3)n2)C1.
What is the InChIKey of 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OOXUKXRSNHPQIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-2-18(28)27-10-3-4-16(13-27)24-20-25-17(12-22-26-20)23-15-7-5-14(6-8-15)19-21-9-11-29-19/h2,5-9,11-12,16H,1,3-4,10,13H2,(H2,23,24,25,26)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 391.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135361993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).