tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate

C22H24ClFN6O2 — CID 166538633

IUPACtert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H24ClFN6O2/c1-22(2,3)32-21(31)30-11-5-10-29(13-30)17-9-8-16-19(28-17)20(26-12-25-16)27-15-7-4-6-14(23)18(15)24/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,25,26,27)
InChIKeyGHILJCOCJLGSCJ-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate (PubChem CID 166538633) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
PubChem CID166538633
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Nametert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)C1
InChIInChI=1S/C22H24ClFN6O2/c1-22(2,3)32-21(31)30-11-5-10-29(13-30)17-9-8-16-19(28-17)20(26-12-25-16)27-15-7-4-6-14(23)18(15)24/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,25,26,27)
InChIKeyGHILJCOCJLGSCJ-UHFFFAOYSA-N
XLogP4.97
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate with MolForge

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Related Compounds

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 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
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
tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
CID 166540013
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538955
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
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 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166538623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate (CID 166538633) is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)C1.
What is the InChIKey of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate?
The InChIKey is GHILJCOCJLGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-22(2,3)32-21(31)30-11-5-10-29(13-30)17-9-8-16-19(28-17)20(26-12-25-16)27-15-7-4-6-14(23)18(15)24/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate?
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate has a molecular weight of 458.93 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 166538633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).