1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione

C25H32N10O3 — CID 25242525

About 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione (PubChem CID 25242525) has the molecular formula C25H32N10O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione.

Molecular Properties

• Compound Name: 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
• PubChem CID: 25242525
• Molecular Formula: C25H32N10O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
• SMILES: CC(=O)CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1
• InChI: InChI=1S/C25H32N10O3/c1-18(36)15-23(37)34-8-2-7-33(9-10-34)21-16-22(28-17-27-21)35-24(26)30-25(31-35)29-19-3-5-20(6-4-19)32-11-13-38-14-12-32/h3-6,16-17H,2,7-15H2,1H3,(H3,26,29,30,31)
• InChIKey: SHRJNSLFPFRXFQ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 147.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione?

The IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione (CID 25242525) is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione.

What is the SMILES notation for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione?

The canonical SMILES for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.

What is the InChIKey of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione?

The InChIKey is SHRJNSLFPFRXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N10O3/c1-18(36)15-23(37)34-8-2-7-33(9-10-34)21-16-22(28-17-27-21)35-24(26)30-25(31-35)29-19-3-5-20(6-4-19)32-11-13-38-14-12-32/h3-6,16-17H,2,7-15H2,1H3,(H3,26,29,30,31).

What are the key properties of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione?

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione has a molecular weight of 520.60 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione is sourced from PubChem (CID 25242525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).