6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine

C25H21F4N6O2S- — CID 58275316

About 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine

6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine (PubChem CID 58275316) has the molecular formula C25H21F4N6O2S- and a molecular weight of 545.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine
• PubChem CID: 58275316
• Molecular Formula: C25H21F4N6O2S-
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.14
• IUPAC Name: 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine
• SMILES: C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(NS(=O)[O-])cc1
• InChI: InChI=1S/C25H22F4N6O2S/c1-14(15-4-8-18(9-5-15)35-38(36)37)30-23-32-20-11-10-19(16-2-6-17(26)7-3-16)31-21(20)22(33-23)34-24(12-13-24)25(27,28)29/h2-11,14,35H,12-13H2,1H3,(H,36,37)(H2,30,32,33,34)/p-1/t14-/m1/s1
• InChIKey: PNAUFUWDFPMYJT-CQSZACIVSA-M
• XLogP: 5.72
• TPSA: 114.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine?

The IUPAC name of 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine (CID 58275316) is 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine.

What is the SMILES notation for 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine?

The canonical SMILES for 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine is C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(NS(=O)[O-])cc1.

What is the InChIKey of 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine?

The InChIKey is PNAUFUWDFPMYJT-CQSZACIVSA-M. The full InChI is InChI=1S/C25H22F4N6O2S/c1-14(15-4-8-18(9-5-15)35-38(36)37)30-23-32-20-11-10-19(16-2-6-17(26)7-3-16)31-21(20)22(33-23)34-24(12-13-24)25(27,28)29/h2-11,14,35H,12-13H2,1H3,(H,36,37)(H2,30,32,33,34)/p-1/t14-/m1/s1.

What are the key properties of 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine?

6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine has a molecular weight of 545.54 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 58275316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).