4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C23H19FN8O2S — CID 70693846

About 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 70693846) has the molecular formula C23H19FN8O2S and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 70693846
• Molecular Formula: C23H19FN8O2S
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.13
• IUPAC Name: 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: N#CC1(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc3ccc(-c4ccc(F)nc4)nc23)CC1
• InChI: InChI=1S/C23H19FN8O2S/c24-19-8-3-15(12-27-19)17-6-7-18-20(29-17)21(32-23(13-25)9-10-23)31-22(30-18)28-11-14-1-4-16(5-2-14)35(26,33)34/h1-8,12H,9-11H2,(H2,26,33,34)(H2,28,30,31,32)
• InChIKey: TXBKUJDPZKPOGY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 159.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 70693846) is 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is N#CC1(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc3ccc(-c4ccc(F)nc4)nc23)CC1.

What is the InChIKey of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is TXBKUJDPZKPOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O2S/c24-19-8-3-15(12-27-19)17-6-7-18-20(29-17)21(32-23(13-25)9-10-23)31-22(30-18)28-11-14-1-4-16(5-2-14)35(26,33)34/h1-8,12H,9-11H2,(H2,26,33,34)(H2,28,30,31,32).

What are the key properties of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 490.52 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 70693846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).