1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide

C27H34N8O2 — CID 162724973

About 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 162724973) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 162724973
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
• SMILES: C=CC(=O)N(C)C1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
• InChI: InChI=1S/C27H34N8O2/c1-7-24(36)33(6)21-10-11-34(15-21)23-14-28-17-30-25(23)19-8-9-20(18(2)12-19)13-29-26(37)22-16-35(32-31-22)27(3,4)5/h7-9,12,14,16-17,21H,1,10-11,13,15H2,2-6H3,(H,29,37)
• InChIKey: DDWKZODYYGZDJG-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
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 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide (CID 162724973) is 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N(C)C1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1.

What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?

The InChIKey is DDWKZODYYGZDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-7-24(36)33(6)21-10-11-34(15-21)23-14-28-17-30-25(23)19-8-9-20(18(2)12-19)13-29-26(37)22-16-35(32-31-22)27(3,4)5/h7-9,12,14,16-17,21H,1,10-11,13,15H2,2-6H3,(H,29,37).

What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?

1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162724973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).