N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide

C21H28N6O — CID 135362210

IUPACN-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CCCCN1c1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-4-20(28)22-13-18-7-5-6-12-27(18)21-25-19(14-23-26-21)24-17-10-8-16(9-11-17)15(2)3/h4,8-11,14-15,18H,1,5-7,12-13H2,2-3H3,(H,22,28)(H,24,25,26)/t18-/m1/s1
InChIKeyVIGFHNAYCVJFJX-GOSISDBHSA-N
MW380.50 g/mol
LogP3.40
Rot. Bonds7

About N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide

N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide (PubChem CID 135362210) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide
PubChem CID135362210
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CCCCN1c1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-4-20(28)22-13-18-7-5-6-12-27(18)21-25-19(14-23-26-21)24-17-10-8-16(9-11-17)15(2)3/h4,8-11,14-15,18H,1,5-7,12-13H2,2-3H3,(H,22,28)(H,24,25,26)/t18-/m1/s1
InChIKeyVIGFHNAYCVJFJX-GOSISDBHSA-N
XLogP3.40
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide 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

N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide
CID 135361524
3-(2-ethylpiperidin-1-yl)-N-(4-fluorophenyl)-1,2,4-triazin-5-amine
CID 112960507
3-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-1,2,4-triazin-5-amine
CID 112946039
N-(3-bromo-4-methylphenyl)-3-(2-ethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960520
N-butan-2-yl-3-(2-ethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112940731
3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
3-(2-ethylpiperidin-1-yl)-N-(2-fluorophenyl)-1,2,4-triazin-5-amine
CID 112960506
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
3-(2-ethylpiperidin-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
CID 112952514
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112926026

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide (CID 135362210) is N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@H]1CCCCN1c1nncc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide?
The InChIKey is VIGFHNAYCVJFJX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-20(28)22-13-18-7-5-6-12-27(18)21-25-19(14-23-26-21)24-17-10-8-16(9-11-17)15(2)3/h4,8-11,14-15,18H,1,5-7,12-13H2,2-3H3,(H,22,28)(H,24,25,26)/t18-/m1/s1.
What are the key properties of N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide?
N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide has a molecular weight of 380.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 135362210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).