5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide

C21H27N7O2 — CID 157468493

About 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide

5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 157468493) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 157468493
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: C=CC(=O)NC1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccc(C)cc3)n2)C1
• InChI: InChI=1S/C21H27N7O2/c1-4-17(29)23-15-6-5-7-16(12-15)28(3)21-25-20(18(19(22)30)26-27-21)24-14-10-8-13(2)9-11-14/h4,8-11,15-16H,1,5-7,12H2,2-3H3,(H2,22,30)(H,23,29)(H,24,25,27)/t15?,16-/m1/s1
• InChIKey: WPRQCGLHUDTPKN-OEMAIJDKSA-N
• XLogP: 2.07
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide (CID 157468493) is 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)NC1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccc(C)cc3)n2)C1.

What is the InChIKey of 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is WPRQCGLHUDTPKN-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-17(29)23-15-6-5-7-16(12-15)28(3)21-25-20(18(19(22)30)26-27-21)24-14-10-8-13(2)9-11-14/h4,8-11,15-16H,1,5-7,12H2,2-3H3,(H2,22,30)(H,23,29)(H,24,25,27)/t15?,16-/m1/s1.

What are the key properties of 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide?

5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclohexyl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 157468493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).