1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

C22H22ClFN6O — CID 166539184

IUPAC1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)CC1(C)C
InChIInChI=1S/C22H22ClFN6O/c1-4-18(31)30-11-10-29(12-22(30,2)3)17-9-8-16-20(28-17)21(26-13-25-16)27-15-7-5-6-14(23)19(15)24/h4-9,13H,1,10-12H2,2-3H3,(H,25,26,27)
InChIKeyOJQMTVOVVYPVJS-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166539184) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166539184
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)CC1(C)C
InChIInChI=1S/C22H22ClFN6O/c1-4-18(31)30-11-10-29(12-22(30,2)3)17-9-8-16-20(28-17)21(26-13-25-16)27-15-7-5-6-14(23)19(15)24/h4-9,13H,1,10-12H2,2-3H3,(H,25,26,27)
InChIKeyOJQMTVOVVYPVJS-UHFFFAOYSA-N
XLogP4.17
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.17
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-[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-[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
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 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 170109960
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-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 166539918
1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
CID 166539227
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
tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538868
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)CC1(C)C.
What is the InChIKey of 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is OJQMTVOVVYPVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-4-18(31)30-11-10-29(12-22(30,2)3)17-9-8-16-20(28-17)21(26-13-25-16)27-15-7-5-6-14(23)19(15)24/h4-9,13H,1,10-12H2,2-3H3,(H,25,26,27).
What are the key properties of 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.91 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).