tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C18H22ClFN6O2 — CID 156645686

IUPACtert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(N)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C18H22ClFN6O2/c1-18(2,3)28-17(27)26-9-4-5-10(26)8-25(7-9)15-11-6-22-14(19)12(20)13(11)23-16(21)24-15/h6,9-10H,4-5,7-8H2,1-3H3,(H2,21,23,24)
InChIKeyURXGPUPPCDSWIM-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156645686) has the molecular formula C18H22ClFN6O2 and a molecular weight of 408.87 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156645686
Molecular FormulaC18H22ClFN6O2
Molecular Weight408.87 g/mol
Exact Mass408.15
IUPAC Nametert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(N)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C18H22ClFN6O2/c1-18(2,3)28-17(27)26-9-4-5-10(26)8-25(7-9)15-11-6-22-14(19)12(20)13(11)23-16(21)24-15/h6,9-10H,4-5,7-8H2,1-3H3,(H2,21,23,24)
InChIKeyURXGPUPPCDSWIM-UHFFFAOYSA-N
XLogP2.99
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-Butyl (1R,5S)-3-(7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117201
tert-Butyl 3-(7-chloro-8-fluoro-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117335
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
CID 18946239
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58916281
1,1-Dimethylethyl (3R)-3-{[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86706984
Tert-butyl 3-((7-chloropyrido[3,4-b]pyrazin-5-ylamino)methyl)-3-fluoropiperidine-1-carboxylate
CID 86717373
(S)-3-fluoro-3-[(8-iodo-pyrido[4,3-d]pyrimidin-2-ylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 90038030
3-Fluoro-3-[(8-iodo-pyrido[4,3-d]pyrimidin-2-ylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 90038031
(R)-3-fluoro-3-[(8-iodo-pyrido[4,3-d]pyrimidin-2-ylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 90038066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156645686) is tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(N)nc3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is URXGPUPPCDSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN6O2/c1-18(2,3)28-17(27)26-9-4-5-10(26)8-25(7-9)15-11-6-22-14(19)12(20)13(11)23-16(21)24-15/h6,9-10H,4-5,7-8H2,1-3H3,(H2,21,23,24).
What are the key properties of tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 408.87 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).