4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

C17H20Cl2FN5 — CID 175943159

IUPAC4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC(C)(C)[C@]12CC[C@@H](CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C17H20Cl2FN5/c1-16(2,3)17-5-4-9(24-17)7-25(8-17)14-10-6-21-13(18)11(20)12(10)22-15(19)23-14/h6,9,24H,4-5,7-8H2,1-3H3/t9-,17-/m0/s1
InChIKeyLYYLXDYZCBNRPA-XYZCENFISA-N
MW384.29 g/mol
LogP3.83
Rot. Bonds1

About 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine

4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 175943159) has the molecular formula C17H20Cl2FN5 and a molecular weight of 384.29 g/mol. Its IUPAC name is 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID175943159
Molecular FormulaC17H20Cl2FN5
Molecular Weight384.29 g/mol
Exact Mass383.11
IUPAC Name4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC(C)(C)[C@]12CC[C@@H](CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2
InChIInChI=1S/C17H20Cl2FN5/c1-16(2,3)17-5-4-9(24-17)7-25(8-17)14-10-6-21-13(18)11(20)12(10)22-15(19)23-14/h6,9,24H,4-5,7-8H2,1-3H3/t9-,17-/m0/s1
InChIKeyLYYLXDYZCBNRPA-XYZCENFISA-N
XLogP3.83
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175889260
2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 168908140
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 156645727
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
CID 174143355
2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
CID 170320347
tert-butyl-[[6-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-yl]oxy]-dimethylsilane
CID 177330037
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171812042
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine (CID 175943159) is 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is CC(C)(C)[C@]12CC[C@@H](CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2.
What is the InChIKey of 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is LYYLXDYZCBNRPA-XYZCENFISA-N. The full InChI is InChI=1S/C17H20Cl2FN5/c1-16(2,3)17-5-4-9(24-17)7-25(8-17)14-10-6-21-13(18)11(20)12(10)22-15(19)23-14/h6,9,24H,4-5,7-8H2,1-3H3/t9-,17-/m0/s1.
What are the key properties of 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine?
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 384.29 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 175943159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).