tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate

C21H24ClFN6O2 — CID 166540013

IUPACtert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc2ncnc(Nc3cccc(Cl)c3F)c2n1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)25-11-5-10-24-16-9-8-15-18(29-16)19(27-12-26-15)28-14-7-4-6-13(22)17(14)23/h4,6-9,12H,5,10-11H2,1-3H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyGOQAVHNXRZSUPA-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate

tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate (PubChem CID 166540013) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
PubChem CID166540013
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Nametert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc2ncnc(Nc3cccc(Cl)c3F)c2n1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)25-11-5-10-24-16-9-8-15-18(29-16)19(27-12-26-15)28-14-7-4-6-13(22)17(14)23/h4,6-9,12H,5,10-11H2,1-3H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyGOQAVHNXRZSUPA-UHFFFAOYSA-N
XLogP4.89
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
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 N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166538805
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078
tert-butyl N-[3-[(7-aminoquinazolin-4-yl)amino]propyl]carbamate
CID 104932831
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
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
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-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
CID 103821885
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate (CID 166540013) is tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc2ncnc(Nc3cccc(Cl)c3F)c2n1.
What is the InChIKey of tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate?
The InChIKey is GOQAVHNXRZSUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)25-11-5-10-24-16-9-8-15-18(29-16)19(27-12-26-15)28-14-7-4-6-13(22)17(14)23/h4,6-9,12H,5,10-11H2,1-3H3,(H,24,29)(H,25,30)(H,26,27,28).
What are the key properties of tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate has a molecular weight of 446.91 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate is sourced from PubChem (CID 166540013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).