(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-(dimethylamino)ethylidene]pyrrolidin-2-one

C27H23ClFN9O2 — CID 164561798

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-(dimethylamino)ethylidene]pyrrolidin-2-one
SMILESCN(C)C/C=C1\CCN(c2cc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cn2)C1=O
InChIInChI=1S/C27H23ClFN9O2/c1-36(2)6-3-16-4-7-37(27(16)39)24-10-18-22(13-30-24)31-14-33-26(18)35-21-11-19(28)23(12-20(21)29)40-17-5-8-38-25(9-17)32-15-34-38/h3,5,8-15H,4,6-7H2,1-2H3,(H,31,33,35)/b16-3+
InChIKeyMWYIGQNBAYHJPZ-HQYXKAPLSA-N
MW559.99 g/mol
LogP4.62
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-(dimethylamino)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-(dimethylamino)ethylidene]pyrrolidin-2-one (PubChem CID 164561798) has the molecular formula C27H23ClFN9O2 and a molecular weight of 559.99 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-(dimethylamino)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-(dimethylamino)ethylidene]pyrrolidin-2-one
PubChem CID164561798
Molecular FormulaC27H23ClFN9O2
Molecular Weight559.99 g/mol
Exact Mass559.16
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-(dimethylamino)ethylidene]pyrrolidin-2-one
SMILESCN(C)C/C=C1\CCN(c2cc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cn2)C1=O
InChIInChI=1S/C27H23ClFN9O2/c1-36(2)6-3-16-4-7-37(27(16)39)24-10-18-22(13-30-24)31-14-33-26(18)35-21-11-19(28)23(12-20(21)29)40-17-5-8-38-25(9-17)32-15-34-38/h3,5,8-15H,4,6-7H2,1-2H3,(H,31,33,35)/b16-3+
InChIKeyMWYIGQNBAYHJPZ-HQYXKAPLSA-N
XLogP4.62
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethylidene]pyrrolidin-2-one (CID 164561798) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethylidene]pyrrolidin-2-one is CN(C)C/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-(dimethylamino)ethylidene]pyrrolidin-2-one?
The InChIKey is MWYIGQNBAYHJPZ-HQYXKAPLSA-N. The full InChI is InChI=1S/C27H23ClFN9O2/c1-36(2)6-3-16-4-7-37(27(16)39)24-10-18-22(13-30-24)31-14-33-26(18)35-21-11-19(28)23(12-20(21)29)40-17-5-8-38-25(9-17)32-15-34-38/h3,5,8-15H,4,6-7H2,1-2H3,(H,31,33,35)/b16-3+.
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-(dimethylamino)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-(dimethylamino)ethylidene]pyrrolidin-2-one has a molecular weight of 559.99 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 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-(dimethylamino)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 164561798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).