8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane

C28H38FN5O2 — CID 158285722

About 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane

8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane (PubChem CID 158285722) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane.

Molecular Properties

• Compound Name: 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
• PubChem CID: 158285722
• Molecular Formula: C28H38FN5O2
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.30
• IUPAC Name: 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
• SMILES: C.C[C@@H]1CN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n([C@@H](C)C5CC5)c4n3)cc2F)C[C@H](C)O1
• InChI: InChI=1S/C27H34FN5O2.CH4/c1-16-13-32(14-17(2)35-16)15-23-8-7-21(11-24(23)28)18(3)30-27-29-12-22-9-10-25(34)33(26(22)31-27)19(4)20-5-6-20;/h7-12,16-20H,5-6,13-15H2,1-4H3,(H,29,30,31);1H4/t16-,17+,18-,19-;/m0./s1
• InChIKey: GKTHTESKEITURS-BCWBXWNGSA-N
• XLogP: 5.32
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?

The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane (CID 158285722) is 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane.

What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?

The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane is C.C[C@@H]1CN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n([C@@H](C)C5CC5)c4n3)cc2F)C[C@H](C)O1.

What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?

The InChIKey is GKTHTESKEITURS-BCWBXWNGSA-N. The full InChI is InChI=1S/C27H34FN5O2.CH4/c1-16-13-32(14-17(2)35-16)15-23-8-7-21(11-24(23)28)18(3)30-27-29-12-22-9-10-25(34)33(26(22)31-27)19(4)20-5-6-20;/h7-12,16-20H,5-6,13-15H2,1-4H3,(H,29,30,31);1H4/t16-,17+,18-,19-;/m0./s1.

What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?

8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane has a molecular weight of 495.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane is sourced from PubChem (CID 158285722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).