4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C26H35N7O2 — CID 142557244

About 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557244) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 142557244
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1N/C(N)=C/C=C\C(C)C(C)(C)O
• InChI: InChI=1S/C26H35N7O2/c1-5-12-29-24(34)21-16-30-25(31-20-10-9-19-15-28-13-11-18(19)14-20)33-23(21)32-22(27)8-6-7-17(2)26(3,4)35/h5-10,14,16-17,28,35H,1,11-13,15,27H2,2-4H3,(H,29,34)(H2,30,31,32,33)/b7-6-,22-8+
• InChIKey: ZNWPSFFSGPBONJ-PKRQGZDISA-N
• XLogP: 2.96
• TPSA: 137.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 142557244) is 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1N/C(N)=C/C=C\C(C)C(C)(C)O.

What is the InChIKey of 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The InChIKey is ZNWPSFFSGPBONJ-PKRQGZDISA-N. The full InChI is InChI=1S/C26H35N7O2/c1-5-12-29-24(34)21-16-30-25(31-20-10-9-19-15-28-13-11-18(19)14-20)33-23(21)32-22(27)8-6-7-17(2)26(3,4)35/h5-10,14,16-17,28,35H,1,11-13,15,27H2,2-4H3,(H,29,34)(H2,30,31,32,33)/b7-6-,22-8+.

What are the key properties of 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.96, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).