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

C26H36N8O2 — CID 158655260

About 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

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 (PubChem CID 158655260) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158655260
• Molecular Formula: C26H36N8O2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.30
• IUPAC Name: 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
• SMILES: C=CC(=O)NC1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C)CC4)cc3)n2)[C@H]1C
• InChI: InChI=1S/C26H36N8O2/c1-5-21(35)29-19-10-11-20(16(19)2)30-25-31-24(22(23(27)36)32-33-25)28-18-8-6-17(7-9-18)26(3)12-14-34(4)15-13-26/h5-9,16,19-20H,1,10-15H2,2-4H3,(H2,27,36)(H,29,35)(H2,28,30,31,33)/t16-,19?,20+/m0/s1
• InChIKey: WDUGGEUROMSIBF-OOFVQCGSSA-N
• XLogP: 2.58
• TPSA: 138.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)NC1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C)CC4)cc3)n2)[C@H]1C.

What is the InChIKey of 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?

The InChIKey is WDUGGEUROMSIBF-OOFVQCGSSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-5-21(35)29-19-10-11-20(16(19)2)30-25-31-24(22(23(27)36)32-33-25)28-18-8-6-17(7-9-18)26(3)12-14-34(4)15-13-26/h5-9,16,19-20H,1,10-15H2,2-4H3,(H2,27,36)(H,29,35)(H2,28,30,31,33)/t16-,19?,20+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 492.63 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158655260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).