tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

C22H24ClFN6O3 — CID 166538805

IUPACtert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2nc1N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)27-12-9-30(10-12)20-16(32-4)8-15-18(29-20)19(26-11-25-15)28-14-7-5-6-13(23)17(14)24/h5-8,11-12H,9-10H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyZESJJRWXQDZFEE-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (PubChem CID 166538805) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
PubChem CID166538805
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Nametert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2nc1N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)27-12-9-30(10-12)20-16(32-4)8-15-18(29-20)19(26-11-25-15)28-14-7-5-6-13(23)17(14)24/h5-8,11-12H,9-10H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyZESJJRWXQDZFEE-UHFFFAOYSA-N
XLogP4.28
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
CID 166540013
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
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
tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
CID 155672374
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
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
CID 67330422
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (CID 166538805) is tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2nc1N1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The InChIKey is ZESJJRWXQDZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)27-12-9-30(10-12)20-16(32-4)8-15-18(29-20)19(26-11-25-15)28-14-7-5-6-13(23)17(14)24/h5-8,11-12H,9-10H2,1-4H3,(H,27,31)(H,25,26,28).
What are the key properties of tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate has a molecular weight of 474.92 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 166538805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).