1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C23H23FN6O — CID 166539367

About 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 166539367) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• PubChem CID: 166539367
• Molecular Formula: C23H23FN6O
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.19
• IUPAC Name: 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc2ncnc(Nc3cccc(C)c3F)c2n1
• InChI: InChI=1S/C23H23FN6O/c1-3-20(31)30-12-15-7-8-16(30)11-29(15)19-10-9-18-22(28-19)23(26-13-25-18)27-17-6-4-5-14(2)21(17)24/h3-6,9-10,13,15-16H,1,7-8,11-12H2,2H3,(H,25,26,27)/t15-,16-/m0/s1
• InChIKey: MSLJNASZRBYQHG-HOTGVXAUSA-N
• XLogP: 3.58
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 166539367) is 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc2ncnc(Nc3cccc(C)c3F)c2n1.

What is the InChIKey of 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The InChIKey is MSLJNASZRBYQHG-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-3-20(31)30-12-15-7-8-16(30)11-29(15)19-10-9-18-22(28-19)23(26-13-25-18)27-17-6-4-5-14(2)21(17)24/h3-6,9-10,13,15-16H,1,7-8,11-12H2,2H3,(H,25,26,27)/t15-,16-/m0/s1.

What are the key properties of 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 418.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166539367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).