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

C21H18F2N6O — CID 166539327

IUPAC1-[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
SMILESC=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4cccc(F)c4F)c3n1)C2
InChIInChI=1S/C21H18F2N6O/c1-2-17(30)29-9-8-21(29)10-28(11-21)16-7-6-15-19(27-16)20(25-12-24-15)26-14-5-3-4-13(22)18(14)23/h2-7,12H,1,8-11H2,(H,24,25,26)
InChIKeyVPDUYQSKNPFHAZ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.02
Rot. Bonds4

About 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

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 (PubChem CID 166539327) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166539327
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name1-[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
SMILESC=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4cccc(F)c4F)c3n1)C2
InChIInChI=1S/C21H18F2N6O/c1-2-17(30)29-9-8-21(29)10-28(11-21)16-7-6-15-19(27-16)20(25-12-24-15)26-14-5-3-4-13(22)18(14)23/h2-7,12H,1,8-11H2,(H,24,25,26)
InChIKeyVPDUYQSKNPFHAZ-UHFFFAOYSA-N
XLogP3.02
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
CID 166540302
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(2,3-difluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538759
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
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-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
CID 166540108
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
1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166539367
1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532212
1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
CID 169133396
N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166538626
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4cccc(F)c4F)c3n1)C2.
What is the InChIKey of 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?
The InChIKey is VPDUYQSKNPFHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-2-17(30)29-9-8-21(29)10-28(11-21)16-7-6-15-19(27-16)20(25-12-24-15)26-14-5-3-4-13(22)18(14)23/h2-7,12H,1,8-11H2,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 408.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).