(3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one

C27H23F2N9O2 — CID 164561977

About (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one

(3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one (PubChem CID 164561977) has the molecular formula C27H23F2N9O2 and a molecular weight of 543.54 g/mol. Its IUPAC name is (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
• PubChem CID: 164561977
• Molecular Formula: C27H23F2N9O2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.19
• IUPAC Name: (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
• SMILES: CN(C)C/C=C1\CCN(c2ccc3ncnc(Nc4cc(F)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C1=O
• InChI: InChI=1S/C27H23F2N9O2/c1-36(2)8-5-16-6-9-37(27(16)39)23-4-3-20-25(35-23)26(32-14-30-20)34-21-12-19(29)22(13-18(21)28)40-17-7-10-38-24(11-17)31-15-33-38/h3-5,7,10-15H,6,8-9H2,1-2H3,(H,30,32,34)/b16-5+
• InChIKey: YILXPLDKTNKKJT-FZSIALSZSA-N
• XLogP: 4.11
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one (CID 164561977) is (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one.

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

The canonical SMILES for (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one is CN(C)C/C=C1\CCN(c2ccc3ncnc(Nc4cc(F)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C1=O.

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

The InChIKey is YILXPLDKTNKKJT-FZSIALSZSA-N. The full InChI is InChI=1S/C27H23F2N9O2/c1-36(2)8-5-16-6-9-37(27(16)39)23-4-3-20-25(35-23)26(32-14-30-20)34-21-12-19(29)22(13-18(21)28)40-17-7-10-38-24(11-17)31-15-33-38/h3-5,7,10-15H,6,8-9H2,1-2H3,(H,30,32,34)/b16-5+.

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

(3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one has a molecular weight of 543.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[4-[2,5-difluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 164561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).