N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide

C21H28N6O — CID 135361524

IUPACN-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-4-20(28)24-17-7-5-6-8-18(17)25-21-26-19(13-22-27-21)23-16-11-9-15(10-12-16)14(2)3/h4,9-14,17-18H,1,5-8H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t17-,18+/m1/s1
InChIKeyREJBPPCIXDZRGE-MSOLQXFVSA-N
MW380.50 g/mol
LogP3.76
Rot. Bonds7

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

N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 135361524) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID135361524
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-4-20(28)24-17-7-5-6-8-18(17)25-21-26-19(13-22-27-21)23-16-11-9-15(10-12-16)14(2)3/h4,9-14,17-18H,1,5-8H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t17-,18+/m1/s1
InChIKeyREJBPPCIXDZRGE-MSOLQXFVSA-N
XLogP3.76
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
N-[[(2R)-1-[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperidin-2-yl]methyl]prop-2-enamide
CID 135362210
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
5-N-(3,4-dimethylphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963308
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
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
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide (CID 135361524) is N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1nncc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is REJBPPCIXDZRGE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-20(28)24-17-7-5-6-8-18(17)25-21-26-19(13-22-27-21)23-16-11-9-15(10-12-16)14(2)3/h4,9-14,17-18H,1,5-8H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t17-,18+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 380.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 135361524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).