(4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one

C26H22N8O2 — CID 164561869

About (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one

(4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one (PubChem CID 164561869) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one
• PubChem CID: 164561869
• Molecular Formula: C26H22N8O2
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.19
• IUPAC Name: (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one
• SMILES: C=C1C(=O)N(c2cc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)ncnc3cn2)C[C@H]1C
• InChI: InChI=1S/C26H22N8O2/c1-15-8-18(4-5-22(15)36-19-6-7-34-24(9-19)29-14-31-34)32-25-20-10-23(27-11-21(20)28-13-30-25)33-12-16(2)17(3)26(33)35/h4-11,13-14,16H,3,12H2,1-2H3,(H,28,30,32)/t16-/m1/s1
• InChIKey: LTFPIJTVFMSMHZ-MRXNPFEDSA-N
• XLogP: 4.45
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one (CID 164561869) is (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one is C=C1C(=O)N(c2cc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)ncnc3cn2)C[C@H]1C.

What is the InChIKey of (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The InChIKey is LTFPIJTVFMSMHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-15-8-18(4-5-22(15)36-19-6-7-34-24(9-19)29-14-31-34)32-25-20-10-23(27-11-21(20)28-13-30-25)33-12-16(2)17(3)26(33)35/h4-11,13-14,16H,3,12H2,1-2H3,(H,28,30,32)/t16-/m1/s1.

What are the key properties of (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

(4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one has a molecular weight of 478.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-3-methylidene-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 164561869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).