1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C28H25FN8O2 — CID 166543976

IUPAC1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1C
InChIInChI=1S/C28H25FN8O2/c1-4-26(38)36-13-18(10-17(36)3)21-5-6-22-27(34-21)28(32-14-30-22)35-23-9-16(2)24(12-20(23)29)39-19-7-8-37-25(11-19)31-15-33-37/h4-9,11-12,14-15,17-18H,1,10,13H2,2-3H3,(H,30,32,35)/t17-,18-/m1/s1
InChIKeyJRZQJFNNZLZTNF-QZTJIDSGSA-N
MW524.56 g/mol
LogP4.94
Rot. Bonds6

About 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166543976) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166543976
Molecular FormulaC28H25FN8O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1C
InChIInChI=1S/C28H25FN8O2/c1-4-26(38)36-13-18(10-17(36)3)21-5-6-22-27(34-21)28(32-14-30-22)35-23-9-16(2)24(12-20(23)29)39-19-7-8-37-25(11-19)31-15-33-37/h4-9,11-12,14-15,17-18H,1,10,13H2,2-3H3,(H,30,32,35)/t17-,18-/m1/s1
InChIKeyJRZQJFNNZLZTNF-QZTJIDSGSA-N
XLogP4.94
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 166543976) is 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JRZQJFNNZLZTNF-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-4-26(38)36-13-18(10-17(36)3)21-5-6-22-27(34-21)28(32-14-30-22)35-23-9-16(2)24(12-20(23)29)39-19-7-8-37-25(11-19)31-15-33-37/h4-9,11-12,14-15,17-18H,1,10,13H2,2-3H3,(H,30,32,35)/t17-,18-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 524.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).