4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide

C75H110N24O — CID 167649254

About 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide

4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 167649254) has the molecular formula C75H110N24O and a molecular weight of 1363.87 g/mol. Its IUPAC name is 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 167649254
• Molecular Formula: C75H110N24O
• Molecular Weight: 1363.87 g/mol
• Exact Mass: 1362.93
• IUPAC Name: 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=C(CC)NC1CCCC(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)C1.C=CC(=C)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.C=CC(=O)Nc1cccc(CNc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1
• InChI: InChI=1S/C25H34N8O.C25H42N8.C25H34N8/c1-5-18-16-27-33-23(18)30-24(29-19-10-12-21(13-11-19)32(3)4)31-25(33)26-15-17-8-7-9-20(14-17)28-22(34)6-2;2*1-6-17(3)27-20-9-8-10-21(15-20)29-25-31-24(30-23-18(7-2)16-26-33(23)25)28-19-11-13-22(14-12-19)32(4)5/h6-9,14,16,19,21H,2,5,10-13,15H2,1,3-4H3,(H,28,34)(H2,26,29,30,31);16,19-22,27H,3,6-15H2,1-2,4-5H3,(H2,28,29,30,31);6,8-10,15-16,19,22,27H,1,3,7,11-14H2,2,4-5H3,(H2,28,29,30,31)
• InChIKey: QIIRTHSZWCJQCK-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 264.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.87
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 167649254) is 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=C(CC)NC1CCCC(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)C1.C=CC(=C)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.C=CC(=O)Nc1cccc(CNc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.

What is the InChIKey of 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is QIIRTHSZWCJQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O.C25H42N8.C25H34N8/c1-5-18-16-27-33-23(18)30-24(29-19-10-12-21(13-11-19)32(3)4)31-25(33)26-15-17-8-7-9-20(14-17)28-22(34)6-2;2*1-6-17(3)27-20-9-8-10-21(15-20)29-25-31-24(30-23-18(7-2)16-26-33(23)25)28-19-11-13-22(14-12-19)32(4)5/h6-9,14,16,19,21H,2,5,10-13,15H2,1,3-4H3,(H,28,34)(H2,26,29,30,31);16,19-22,27H,3,6-15H2,1-2,4-5H3,(H2,28,29,30,31);6,8-10,15-16,19,22,27H,1,3,7,11-14H2,2,4-5H3,(H2,28,29,30,31).

What are the key properties of 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide?

4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 1363.87 g/mol, XLogP of 12.74, 27 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[3-(but-1-en-2-ylamino)cyclohexyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;N-[3-[[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 167649254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).