1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C28H24FN9O2 — CID 166544015

IUPAC1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)c2n1
InChIInChI=1S/C28H24FN9O2/c1-3-26(39)37-13-17-9-18(37)12-36(17)24-5-4-21-27(35-24)28(32-14-30-21)34-22-8-16(2)23(11-20(22)29)40-19-6-7-38-25(10-19)31-15-33-38/h3-8,10-11,14-15,17-18H,1,9,12-13H2,2H3,(H,30,32,34)/t17-,18-/m1/s1
InChIKeyHNAMZUIZQFFEJE-QZTJIDSGSA-N
MW537.56 g/mol
LogP4.03
Rot. Bonds6

About 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 166544015) has the molecular formula C28H24FN9O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID166544015
Molecular FormulaC28H24FN9O2
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)c2n1
InChIInChI=1S/C28H24FN9O2/c1-3-26(39)37-13-17-9-18(37)12-36(17)24-5-4-21-27(35-24)28(32-14-30-21)34-22-8-16(2)23(11-20(22)29)40-19-6-7-38-25(10-19)31-15-33-38/h3-8,10-11,14-15,17-18H,1,9,12-13H2,2H3,(H,30,32,34)/t17-,18-/m1/s1
InChIKeyHNAMZUIZQFFEJE-QZTJIDSGSA-N
XLogP4.03
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 166544015) is 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)c2n1.
What is the InChIKey of 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is HNAMZUIZQFFEJE-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H24FN9O2/c1-3-26(39)37-13-17-9-18(37)12-36(17)24-5-4-21-27(35-24)28(32-14-30-21)34-22-8-16(2)23(11-20(22)29)40-19-6-7-38-25(10-19)31-15-33-38/h3-8,10-11,14-15,17-18H,1,9,12-13H2,2H3,(H,30,32,34)/t17-,18-/m1/s1.
What are the key properties of 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 537.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166544015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).