1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone

C26H23ClF2N8O2 — CID 170422980

About 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone

1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone (PubChem CID 170422980) has the molecular formula C26H23ClF2N8O2 and a molecular weight of 552.97 g/mol. Its IUPAC name is 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone.

Molecular Properties

• Compound Name: 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone
• PubChem CID: 170422980
• Molecular Formula: C26H23ClF2N8O2
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone
• SMILES: Cc1c(Oc2ccnc(N)c2)ccc(Nc2ncnc3cnc(C4=C[C@H](C)N(C(=O)C(F)Cl)CC4)nc23)c1F
• InChI: InChI=1S/C26H23ClF2N8O2/c1-13-9-15(6-8-37(13)26(38)23(27)29)24-32-11-18-22(36-24)25(34-12-33-18)35-17-3-4-19(14(2)21(17)28)39-16-5-7-31-20(30)10-16/h3-5,7,9-13,23H,6,8H2,1-2H3,(H2,30,31)(H,33,34,35)/t13-,23?/m0/s1
• InChIKey: LDGPUPXCMBKZJA-AVEISGIFSA-N
• XLogP: 4.92
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone?

The IUPAC name of 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone (CID 170422980) is 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone.

What is the SMILES notation for 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone?

The canonical SMILES for 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone is Cc1c(Oc2ccnc(N)c2)ccc(Nc2ncnc3cnc(C4=C[C@H](C)N(C(=O)C(F)Cl)CC4)nc23)c1F.

What is the InChIKey of 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone?

The InChIKey is LDGPUPXCMBKZJA-AVEISGIFSA-N. The full InChI is InChI=1S/C26H23ClF2N8O2/c1-13-9-15(6-8-37(13)26(38)23(27)29)24-32-11-18-22(36-24)25(34-12-33-18)35-17-3-4-19(14(2)21(17)28)39-16-5-7-31-20(30)10-16/h3-5,7,9-13,23H,6,8H2,1-2H3,(H2,30,31)(H,33,34,35)/t13-,23?/m0/s1.

What are the key properties of 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone?

1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone has a molecular weight of 552.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-4-[4-[4-[(2-amino-4-pyridinyl)oxy]-2-fluoro-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-chloro-2-fluoroethanone is sourced from PubChem (CID 170422980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).