N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C29H39N9O2 — CID 134281393

About N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 134281393) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 134281393
• Molecular Formula: C29H39N9O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C29H39N9O2/c1-4-25(39)37-12-11-20(17-37)27(40)33-22-9-5-7-19(13-22)15-31-29-36-28(34-23-10-6-8-21(30)14-23)35-26-24(18(2)3)16-32-38(26)29/h4-5,7,9,13,16,18,20-21,23H,1,6,8,10-12,14-15,17,30H2,2-3H3,(H,33,40)(H2,31,34,35,36)
• InChIKey: ADWXJDLAQHGNIE-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 142.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 134281393) is N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1.

What is the InChIKey of N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is ADWXJDLAQHGNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-4-25(39)37-12-11-20(17-37)27(40)33-22-9-5-7-19(13-22)15-31-29-36-28(34-23-10-6-8-21(30)14-23)35-26-24(18(2)3)16-32-38(26)29/h4-5,7,9,13,16,18,20-21,23H,1,6,8,10-12,14-15,17,30H2,2-3H3,(H,33,40)(H2,31,34,35,36).

What are the key properties of N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[(3-aminocyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 134281393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).