5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide

C22H26N8O2 — CID 135361308

IUPAC5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1
InChIInChI=1S/C22H26N8O2/c1-4-17(31)30-11-5-6-16(12-30)26-21-27-20(18(19(24)32)28-29-21)25-15-9-7-14(8-10-15)22(2,3)13-23/h4,7-10,16H,1,5-6,11-12H2,2-3H3,(H2,24,32)(H2,25,26,27,29)/t16-/m1/s1
InChIKeyXFULGSLWZCZSNJ-MRXNPFEDSA-N
MW434.50 g/mol
LogP2.10
Rot. Bonds7

About 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide

5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 135361308) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID135361308
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1
InChIInChI=1S/C22H26N8O2/c1-4-17(31)30-11-5-6-16(12-30)26-21-27-20(18(19(24)32)28-29-21)25-15-9-7-14(8-10-15)22(2,3)13-23/h4,7-10,16H,1,5-6,11-12H2,2-3H3,(H2,24,32)(H2,25,26,27,29)/t16-/m1/s1
InChIKeyXFULGSLWZCZSNJ-MRXNPFEDSA-N
XLogP2.10
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide 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

[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
3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114665
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide
CID 138516251
3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118143159
3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114692
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118115017
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
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyanoanilino)-1,2,4-triazine-6-carboxamide
CID 118097881
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide (CID 135361308) is 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(C)(C)C#N)cc3)n2)C1.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is XFULGSLWZCZSNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-4-17(31)30-11-5-6-16(12-30)26-21-27-20(18(19(24)32)28-29-21)25-15-9-7-14(8-10-15)22(2,3)13-23/h4,7-10,16H,1,5-6,11-12H2,2-3H3,(H2,24,32)(H2,25,26,27,29)/t16-/m1/s1.
What are the key properties of 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide?
5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 135361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).