(E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide

C37H47N9O2 — CID 169186838

About (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide (PubChem CID 169186838) has the molecular formula C37H47N9O2 and a molecular weight of 649.84 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide
• PubChem CID: 169186838
• Molecular Formula: C37H47N9O2
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.39
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide
• SMILES: COC1CCC(Nc2nc(NCc3c(C)cccc3-c3cc4cccc(NC(=O)/C=C/CN(C)C)c4[nH]3)n3ncc(C(C)C)c3n2)CC1
• InChI: InChI=1S/C37H47N9O2/c1-23(2)29-22-39-46-35(29)43-36(40-26-15-17-27(48-6)18-16-26)44-37(46)38-21-30-24(3)10-7-12-28(30)32-20-25-11-8-13-31(34(25)42-32)41-33(47)14-9-19-45(4)5/h7-14,20,22-23,26-27,42H,15-19,21H2,1-6H3,(H,41,47)(H2,38,40,43,44)/b14-9+
• InChIKey: WNBFTCOHXVTCDX-NTEUORMPSA-N
• XLogP: 6.74
• TPSA: 124.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	6.74
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 (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide (CID 169186838) is (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide is COC1CCC(Nc2nc(NCc3c(C)cccc3-c3cc4cccc(NC(=O)/C=C/CN(C)C)c4[nH]3)n3ncc(C(C)C)c3n2)CC1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide?

The InChIKey is WNBFTCOHXVTCDX-NTEUORMPSA-N. The full InChI is InChI=1S/C37H47N9O2/c1-23(2)29-22-39-46-35(29)43-36(40-26-15-17-27(48-6)18-16-26)44-37(46)38-21-30-24(3)10-7-12-28(30)32-20-25-11-8-13-31(34(25)42-32)41-33(47)14-9-19-45(4)5/h7-14,20,22-23,26-27,42H,15-19,21H2,1-6H3,(H,41,47)(H2,38,40,43,44)/b14-9+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide?

(E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide has a molecular weight of 649.84 g/mol, XLogP of 6.74, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-[2-[[[2-[(4-methoxycyclohexyl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-3-methylphenyl]-1H-indol-7-yl]but-2-enamide is sourced from PubChem (CID 169186838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).