(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one

C20H19ClN6O2 — CID 90459114

IUPAC(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H](Nc1nccc(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN6O2/c1-11(18-25-17(26-29-18)12-2-5-14(21)6-3-12)23-20-22-9-8-16(24-20)27-15-7-4-13(10-15)19(27)28/h2-3,5-6,8-9,11,13,15H,4,7,10H2,1H3,(H,22,23,24)/t11-,13-,15+/m1/s1
InChIKeyIXPUUYLDQHPPFI-KYOSRNDESA-N
MW410.87 g/mol
LogP3.87
Rot. Bonds5

About (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 90459114) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID90459114
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H](Nc1nccc(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN6O2/c1-11(18-25-17(26-29-18)12-2-5-14(21)6-3-12)23-20-22-9-8-16(24-20)27-15-7-4-13(10-15)19(27)28/h2-3,5-6,8-9,11,13,15H,4,7,10H2,1H3,(H,22,23,24)/t11-,13-,15+/m1/s1
InChIKeyIXPUUYLDQHPPFI-KYOSRNDESA-N
XLogP3.87
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(5R)-1-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-methylpyrrolidin-2-one
CID 90459583
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479204
1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
CID 177371369
(4S)-4-propan-2-yl-3-[2-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90347641
3-[2-[[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130273074
(4S)-3-[2-[[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130273207
(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451919
(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 118894440
(4R)-3-[2-[[(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90416053
(4R)-3-[2-[1-[3-(4-chloro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90414642
(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451991
[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate
CID 118900551

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one (CID 90459114) is (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one is C[C@@H](Nc1nccc(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is IXPUUYLDQHPPFI-KYOSRNDESA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-11(18-25-17(26-29-18)12-2-5-14(21)6-3-12)23-20-22-9-8-16(24-20)27-15-7-4-13(10-15)19(27)28/h2-3,5-6,8-9,11,13,15H,4,7,10H2,1H3,(H,22,23,24)/t11-,13-,15+/m1/s1.
What are the key properties of (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 410.87 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 90459114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).