1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid

C22H18FN5O3 — CID 118239963

About 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid

1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid (PubChem CID 118239963) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
• PubChem CID: 118239963
• Molecular Formula: C22H18FN5O3
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.14
• IUPAC Name: 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
• SMILES: O=C(O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCOC2
• InChI: InChI=1S/C22H18FN5O3/c23-14-4-1-3-13(9-14)10-24-20-16-7-8-31-12-18(16)26-22(27-20)28-19-6-2-5-15(21(29)30)17(19)11-25-28/h1-6,9,11H,7-8,10,12H2,(H,29,30)(H,24,26,27)
• InChIKey: KAVRNDGHGXCOBX-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid?

The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid (CID 118239963) is 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid?

The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid is O=C(O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCOC2.

What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid?

The InChIKey is KAVRNDGHGXCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c23-14-4-1-3-13(9-14)10-24-20-16-7-8-31-12-18(16)26-22(27-20)28-19-6-2-5-15(21(29)30)17(19)11-25-28/h1-6,9,11H,7-8,10,12H2,(H,29,30)(H,24,26,27).

What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid?

1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid is sourced from PubChem (CID 118239963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).