[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium

C32H28FN6O3+ — CID 163543517

About [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium

[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium (PubChem CID 163543517) has the molecular formula C32H28FN6O3+ and a molecular weight of 563.61 g/mol. Its IUPAC name is [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium.

Molecular Properties

• Compound Name: [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium
• PubChem CID: 163543517
• Molecular Formula: C32H28FN6O3+
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.22
• IUPAC Name: [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium
• SMILES: CC(Nc1ncnc(N)c1C(=[NH2+])c1cccc(C(=O)NC2CC2)c1)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
• InChI: InChI=1S/C32H27FN6O3/c1-17(29-25(18-6-5-9-21(33)15-18)28(40)23-10-2-3-11-24(23)42-29)38-31-26(30(35)36-16-37-31)27(34)19-7-4-8-20(14-19)32(41)39-22-12-13-22/h2-11,14-17,22,34H,12-13H2,1H3,(H,39,41)(H3,35,36,37,38)/p+1
• InChIKey: FDBXVGBRIOHLIY-UHFFFAOYSA-O
• XLogP: 3.63
• TPSA: 148.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium?

The IUPAC name of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium (CID 163543517) is [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium.

What is the SMILES notation for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium?

The canonical SMILES for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium is CC(Nc1ncnc(N)c1C(=[NH2+])c1cccc(C(=O)NC2CC2)c1)c1oc2ccccc2c(=O)c1-c1cccc(F)c1.

What is the InChIKey of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium?

The InChIKey is FDBXVGBRIOHLIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H27FN6O3/c1-17(29-25(18-6-5-9-21(33)15-18)28(40)23-10-2-3-11-24(23)42-29)38-31-26(30(35)36-16-37-31)27(34)19-7-4-8-20(14-19)32(41)39-22-12-13-22/h2-11,14-17,22,34H,12-13H2,1H3,(H,39,41)(H3,35,36,37,38)/p+1.

What are the key properties of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium?

[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium has a molecular weight of 563.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium is sourced from PubChem (CID 163543517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).