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

C26H21ClFN9O2 — CID 167135671

IUPAC(3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one
SMILESCNC/C=C1\CCN(c2cc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cn2)C1=O
InChIInChI=1S/C26H21ClFN9O2/c1-29-5-2-15-3-6-36(26(15)38)23-9-17-21(12-30-23)31-13-33-25(17)35-20-10-18(27)22(11-19(20)28)39-16-4-7-37-24(8-16)32-14-34-37/h2,4,7-14,29H,3,5-6H2,1H3,(H,31,33,35)/b15-2+
InChIKeyWQNDHIXJGAZVJK-RSSMCMFDSA-N
MW545.97 g/mol
LogP4.28
Rot. Bonds7

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

(3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one (PubChem CID 167135671) has the molecular formula C26H21ClFN9O2 and a molecular weight of 545.97 g/mol. Its IUPAC name is (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one
PubChem CID167135671
Molecular FormulaC26H21ClFN9O2
Molecular Weight545.97 g/mol
Exact Mass545.15
IUPAC Name(3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one
SMILESCNC/C=C1\CCN(c2cc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cn2)C1=O
InChIInChI=1S/C26H21ClFN9O2/c1-29-5-2-15-3-6-36(26(15)38)23-9-17-21(12-30-23)31-13-33-25(17)35-20-10-18(27)22(11-19(20)28)39-16-4-7-37-24(8-16)32-14-34-37/h2,4,7-14,29H,3,5-6H2,1H3,(H,31,33,35)/b15-2+
InChIKeyWQNDHIXJGAZVJK-RSSMCMFDSA-N
XLogP4.28
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one (CID 167135671) is (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one is CNC/C=C1\CCN(c2cc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cn2)C1=O.
What is the InChIKey of (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one?
The InChIKey is WQNDHIXJGAZVJK-RSSMCMFDSA-N. The full InChI is InChI=1S/C26H21ClFN9O2/c1-29-5-2-15-3-6-36(26(15)38)23-9-17-21(12-30-23)31-13-33-25(17)35-20-10-18(27)22(11-19(20)28)39-16-4-7-37-24(8-16)32-14-34-37/h2,4,7-14,29H,3,5-6H2,1H3,(H,31,33,35)/b15-2+.
What are the key properties of (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one?
(3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one has a molecular weight of 545.97 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-[2-(methylamino)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 167135671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).