(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal

C24H22ClFN6O2 — CID 166539763

IUPAC(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
SMILESO=C/C=C/N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(OC4CC4)c(Cl)c3F)c2n1
InChIInChI=1S/C24H22ClFN6O2/c25-21-19(34-16-2-3-16)6-4-17(22(21)26)29-24-23-18(27-13-28-24)5-7-20(30-23)32-12-14-10-15(32)11-31(14)8-1-9-33/h1,4-9,13-16H,2-3,10-12H2,(H,27,28,29)/b8-1+/t14-,15-/m0/s1
InChIKeyAPLNWTOULQCYKE-RZHDOXHXSA-N
MW480.93 g/mol
LogP4.08
Rot. Bonds7

About (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal

(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal (PubChem CID 166539763) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
PubChem CID166539763
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
SMILESO=C/C=C/N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(OC4CC4)c(Cl)c3F)c2n1
InChIInChI=1S/C24H22ClFN6O2/c25-21-19(34-16-2-3-16)6-4-17(22(21)26)29-24-23-18(27-13-28-24)5-7-20(30-23)32-12-14-10-15(32)11-31(14)8-1-9-33/h1,4-9,13-16H,2-3,10-12H2,(H,27,28,29)/b8-1+/t14-,15-/m0/s1
InChIKeyAPLNWTOULQCYKE-RZHDOXHXSA-N
XLogP4.08
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal with MolForge

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Related Compounds

(E)-3-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal
CID 166538801
1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832563
1-[(1S)-5-[4-[4-(difluoromethoxy)-2,3-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832553
1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166539466
1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-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 166544099
tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538781
1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one
CID 166544143
1-[(1R,4R)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166538582
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 175832595
1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166540125
1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile
CID 166540152
1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal (CID 166539763) is (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal is O=C/C=C/N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(OC4CC4)c(Cl)c3F)c2n1.
What is the InChIKey of (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?
The InChIKey is APLNWTOULQCYKE-RZHDOXHXSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c25-21-19(34-16-2-3-16)6-4-17(22(21)26)29-24-23-18(27-13-28-24)5-7-20(30-23)32-12-14-10-15(32)11-31(14)8-1-9-33/h1,4-9,13-16H,2-3,10-12H2,(H,27,28,29)/b8-1+/t14-,15-/m0/s1.
What are the key properties of (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal?
(E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal has a molecular weight of 480.93 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,4S)-5-[4-(3-chloro-4-cyclopropyloxy-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-enal is sourced from PubChem (CID 166539763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).