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

C19H26N8O2 — CID 159764097

IUPAC3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C
InChIInChI=1S/C19H26N8O2/c1-5-15(28)27-9-6-7-14(12(27)2)26(4)19-22-18(16(17(20)29)23-24-19)21-13-8-10-25(3)11-13/h5,8,10-12,14H,1,6-7,9H2,2-4H3,(H2,20,29)(H,21,22,24)/t12-,14-/m1/s1
InChIKeyPGTMNQPOEWLBTO-TZMCWYRMSA-N
MW398.47 g/mol
LogP1.05
Rot. Bonds6

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

3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 159764097) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID159764097
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C
InChIInChI=1S/C19H26N8O2/c1-5-15(28)27-9-6-7-14(12(27)2)26(4)19-22-18(16(17(20)29)23-24-19)21-13-8-10-25(3)11-13/h5,8,10-12,14H,1,6-7,9H2,2-4H3,(H2,20,29)(H,21,22,24)/t12-,14-/m1/s1
InChIKeyPGTMNQPOEWLBTO-TZMCWYRMSA-N
XLogP1.05
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-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

5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide
CID 157468493
1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577549
5-[(2R,3S)-3-[2-(2-chloro-4-cyclopropylphenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide
CID 158790761
5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide
CID 158790760
1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577653
5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114761
5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
CID 135361308
3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 158046080
5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 153016896
5-[4-(1,4-dimethylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
CID 158655260
[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
[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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide (CID 159764097) is 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.
What is the InChIKey of 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is PGTMNQPOEWLBTO-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H26N8O2/c1-5-15(28)27-9-6-7-14(12(27)2)26(4)19-22-18(16(17(20)29)23-24-19)21-13-8-10-25(3)11-13/h5,8,10-12,14H,1,6-7,9H2,2-4H3,(H2,20,29)(H,21,22,24)/t12-,14-/m1/s1.
What are the key properties of 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 159764097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).