tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C35H40FN9O2 — CID 158402867

IUPACtert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1
InChIInChI=1S/C20H25N5O2.C15H15FN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2
InChIKeyGYHWNSWLGQYNOH-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 158402867) has the molecular formula C35H40FN9O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nametert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID158402867
Molecular FormulaC35H40FN9O2
Molecular Weight637.76 g/mol
Exact Mass637.33
IUPAC Nametert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1
InChIInChI=1S/C20H25N5O2.C15H15FN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2
InChIKeyGYHWNSWLGQYNOH-UHFFFAOYSA-N
XLogP5.66
TPSA144.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118122031
2-[3-[4-[2-[3-Fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 123593577
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 158488420
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 68044245
Tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 157198584
3-[4-(6-Amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;cyclohexa-1,3-diene;3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)cyclohex-3-en-1-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 157494584
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 157626230
tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 158298627
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate
CID 158371001
tert-butyl N-[1-[3-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-N-methylcarbamate;5-[4-[3-methyl-2-[5-[4-(methylamino)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;hydrochloride
CID 158388702
Tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
CID 158556717
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 158868440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 158402867) is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.
What is the InChIKey of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is GYHWNSWLGQYNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.C15H15FN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2.
What are the key properties of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 637.76 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 158402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).