N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide

C19H15ClF2N6O — CID 166538626

IUPACN-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccc3ncnc(Nc4cc(F)c(Cl)cc4F)c3n2)C1
InChIInChI=1S/C19H15ClF2N6O/c1-2-17(29)25-10-7-28(8-10)16-4-3-14-18(27-16)19(24-9-23-14)26-15-6-12(21)11(20)5-13(15)22/h2-6,9-10H,1,7-8H2,(H,25,29)(H,23,24,26)
InChIKeyFGXJUTLFODQJDT-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.19
Rot. Bonds5

About N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide

N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide (PubChem CID 166538626) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
PubChem CID166538626
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC NameN-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2ccc3ncnc(Nc4cc(F)c(Cl)cc4F)c3n2)C1
InChIInChI=1S/C19H15ClF2N6O/c1-2-17(29)25-10-7-28(8-10)16-4-3-14-18(27-16)19(24-9-23-14)26-15-6-12(21)11(20)5-13(15)22/h2-6,9-10H,1,7-8H2,(H,25,29)(H,23,24,26)
InChIKeyFGXJUTLFODQJDT-UHFFFAOYSA-N
XLogP3.19
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166540073
1-[3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166539705
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 166539184
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
tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539496
1-[3-[4-(3-ethyl-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 167244758
1-[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]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one
CID 167269348
1-[6-[4-(2,3-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
CID 166539327
tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166538629
N-[5-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539183
1-[(2S)-2-cyclopropyl-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]piperazin-1-yl]prop-2-en-1-one
CID 166544369

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide (CID 166538626) is N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccc3ncnc(Nc4cc(F)c(Cl)cc4F)c3n2)C1.
What is the InChIKey of N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
The InChIKey is FGXJUTLFODQJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c1-2-17(29)25-10-7-28(8-10)16-4-3-14-18(27-16)19(24-9-23-14)26-15-6-12(21)11(20)5-13(15)22/h2-6,9-10H,1,7-8H2,(H,25,29)(H,23,24,26).
What are the key properties of N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide?
N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide has a molecular weight of 416.82 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166538626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).