1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

C25H23N7O3 — CID 59174483

About 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 59174483) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
• PubChem CID: 59174483
• Molecular Formula: C25H23N7O3
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.19
• IUPAC Name: 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(cnn5C)c4)ncc3C(C)=O)cc21
• InChI: InChI=1S/C25H23N7O3/c1-4-23(34)32-9-10-35-22-8-6-18(12-21(22)32)28-24-19(15(2)33)14-26-25(30-24)29-17-5-7-20-16(11-17)13-27-31(20)3/h4-8,11-14H,1,9-10H2,2-3H3,(H2,26,28,29,30)
• InChIKey: LOBTXHGFOYHRAM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 59174483) is 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(cnn5C)c4)ncc3C(C)=O)cc21.

What is the InChIKey of 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The InChIKey is LOBTXHGFOYHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-4-23(34)32-9-10-35-22-8-6-18(12-21(22)32)28-24-19(15(2)33)14-26-25(30-24)29-17-5-7-20-16(11-17)13-27-31(20)3/h4-8,11-14H,1,9-10H2,2-3H3,(H2,26,28,29,30).

What are the key properties of 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 469.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-acetyl-2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 59174483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).