2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

C31H26FN7O2 — CID 130217058

About 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 130217058) has the molecular formula C31H26FN7O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
• PubChem CID: 130217058
• Molecular Formula: C31H26FN7O2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
• SMILES: [H]/N=C(\c1ccc2c(C)nn(C)c2c1)c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
• InChI: InChI=1S/C31H26FN7O2/c1-16-21-12-11-19(14-23(21)39(3)38-16)27(33)26-30(34)35-15-36-31(26)37-17(2)29-25(18-7-6-8-20(32)13-18)28(40)22-9-4-5-10-24(22)41-29/h4-15,17,33H,1-3H3,(H3,34,35,36,37)/b33-27+
• InChIKey: YIPNUOPWBULUPI-MUGXBBEHSA-N
• XLogP: 5.76
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 130217058) is 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is [H]/N=C(\c1ccc2c(C)nn(C)c2c1)c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1.

What is the InChIKey of 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The InChIKey is YIPNUOPWBULUPI-MUGXBBEHSA-N. The full InChI is InChI=1S/C31H26FN7O2/c1-16-21-12-11-19(14-23(21)39(3)38-16)27(33)26-30(34)35-15-36-31(26)37-17(2)29-25(18-7-6-8-20(32)13-18)28(40)22-9-4-5-10-24(22)41-29/h4-15,17,33H,1-3H3,(H3,34,35,36,37)/b33-27+.

What are the key properties of 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 547.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 130217058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).